Entering Link 1 = C:\G09W\l1.exe PID= 4152. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 07-Feb-2013 ****************************************** %mem=2GB %chk=\\ic.ac.uk\homes\mc1210\Desktop\module 3\part_2\butadiene\transitionstate\r edo\IRC_CALCUALTION.chk ----------------------------------------------------------- # irc=(reverse,maxpoints=100,calcall) am1 geom=connectivity ----------------------------------------------------------- 1/10=4,14=-1,18=10,22=2,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=2,42=100,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=2,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.25507 -0.69878 -0.2866 H -1.84295 -1.22274 -1.05727 C -1.25503 0.69869 -0.28666 H -1.84297 1.22255 -1.05736 C -0.38376 -1.41427 0.51239 H -0.08932 -1.04727 1.50752 H -0.27223 -2.49821 0.37039 C -0.38374 1.4144 0.51217 H -0.0895 1.04784 1.50753 H -0.27243 2.49833 0.36975 C 1.45596 -0.6915 -0.25221 H 2.0008 -1.24167 0.5294 H 1.30041 -1.2413 -1.19175 C 1.45605 0.69141 -0.25191 H 1.30096 1.24155 -1.19137 H 2.00077 1.24119 0.53009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Reverse Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255072 -0.698781 -0.286603 2 1 0 -1.842951 -1.222735 -1.057272 3 6 0 -1.255034 0.698686 -0.286664 4 1 0 -1.842965 1.222549 -1.057361 5 6 0 -0.383760 -1.414273 0.512393 6 1 0 -0.089316 -1.047269 1.507519 7 1 0 -0.272225 -2.498208 0.370388 8 6 0 -0.383736 1.414404 0.512173 9 1 0 -0.089500 1.047844 1.507525 10 1 0 -0.272429 2.498328 0.369749 11 6 0 1.455960 -0.691496 -0.252209 12 1 0 2.000796 -1.241674 0.529400 13 1 0 1.300412 -1.241301 -1.191753 14 6 0 1.456051 0.691414 -0.251908 15 1 0 1.300963 1.241550 -1.191371 16 1 0 2.000769 1.241192 0.530086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101844 0.000000 3 C 1.397467 2.152055 0.000000 4 H 2.152021 2.445284 1.101848 0.000000 5 C 1.381849 2.151691 2.421199 3.397975 0.000000 6 H 2.167788 3.111941 2.761585 3.847852 1.100757 7 H 2.153036 2.476333 3.408484 4.283658 1.098872 8 C 2.421326 3.398083 1.381866 2.151649 2.828677 9 H 2.761911 3.848156 2.167832 3.111881 2.671871 10 H 3.408503 4.283601 2.152929 2.476053 3.916783 11 C 2.711260 3.437027 3.046848 3.898044 2.119338 12 H 3.400187 4.158398 3.877033 4.833705 2.390855 13 H 2.764801 3.146293 3.333623 3.996178 2.402180 14 C 3.046971 3.898204 2.711318 3.437203 2.898789 15 H 3.334187 3.996859 2.765197 3.146840 3.576940 16 H 3.876980 4.833718 3.400242 4.158681 3.569003 6 7 8 9 10 6 H 0.000000 7 H 1.852497 0.000000 8 C 2.671560 3.916768 0.000000 9 H 2.095113 3.728398 1.100757 0.000000 10 H 3.728178 4.996536 1.098893 1.852539 0.000000 11 C 2.368775 2.576521 2.898892 2.917261 3.680915 12 H 2.315832 2.602074 3.569459 3.250840 4.379573 13 H 3.042213 2.548193 3.576659 3.802386 4.347061 14 C 2.916635 3.680744 2.119281 2.368834 2.576633 15 H 3.802049 4.347390 2.402114 3.042195 2.547970 16 H 3.249751 4.378940 2.390855 2.315598 2.602600 11 12 13 14 15 11 C 0.000000 12 H 1.100207 0.000000 13 H 1.099647 1.858200 0.000000 14 C 1.382910 2.154998 2.154743 0.000000 15 H 2.154696 3.101164 2.482851 1.099678 0.000000 16 H 2.155014 2.482866 3.101290 1.100222 1.858263 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3761547 3.8584011 2.4540779 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1988429964 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654661786 A.U. after 14 cycles Convg = 0.6790D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.95D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.44D-09 Max=1.88D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.36475 -1.17079 -1.10553 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46891 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165109 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878538 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165133 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878556 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169133 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890069 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897613 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169127 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890062 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897625 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212157 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895373 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891994 0.000000 0.000000 0.000000 14 C 0.000000 4.212137 0.000000 0.000000 15 H 0.000000 0.000000 0.891996 0.000000 16 H 0.000000 0.000000 0.000000 0.895375 Mulliken atomic charges: 1 1 C -0.165109 2 H 0.121462 3 C -0.165133 4 H 0.121444 5 C -0.169133 6 H 0.109931 7 H 0.102387 8 C -0.169127 9 H 0.109938 10 H 0.102375 11 C -0.212157 12 H 0.104627 13 H 0.108006 14 C -0.212137 15 H 0.108004 16 H 0.104625 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043648 3 C -0.043689 5 C 0.043184 8 C 0.043186 11 C 0.000476 14 C 0.000491 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168947 2 H 0.101528 3 C -0.168954 4 H 0.101501 5 C -0.032815 6 H 0.044906 7 H 0.067343 8 C -0.032794 9 H 0.044915 10 H 0.067323 11 C -0.129104 12 H 0.064645 13 H 0.052434 14 C -0.129079 15 H 0.052435 16 H 0.064624 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067419 2 H 0.000000 3 C -0.067453 4 H 0.000000 5 C 0.079434 6 H 0.000000 7 H 0.000000 8 C 0.079445 9 H 0.000000 10 H 0.000000 11 C -0.012025 12 H 0.000000 13 H 0.000000 14 C -0.012020 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1265 Tot= 0.5605 N-N= 1.421988429964D+02 E-N=-2.403654113615D+02 KE=-2.140084331114D+01 Exact polarizability: 66.758 0.000 74.366 8.394 -0.001 41.028 Approx polarizability: 55.343 0.000 63.274 7.303 0.000 28.364 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014400 -0.000012618 0.000008354 2 1 -0.000004823 0.000000009 0.000004280 3 6 0.000000814 0.000026572 -0.000003506 4 1 -0.000002039 0.000000214 -0.000001759 5 6 -0.000003133 0.000004380 -0.000001192 6 1 -0.000002157 0.000004697 0.000004291 7 1 -0.000002763 -0.000009038 -0.000000571 8 6 -0.000033788 -0.000011446 -0.000008926 9 1 0.000005056 -0.000008431 -0.000004697 10 1 0.000012032 -0.000000487 0.000007736 11 6 0.000002605 0.000012908 -0.000004130 12 1 -0.000000768 -0.000003376 0.000007113 13 1 0.000005510 0.000008166 0.000004628 14 6 0.000009861 -0.000000334 -0.000032577 15 1 -0.000000079 -0.000008224 0.000026576 16 1 -0.000000730 -0.000002993 -0.000005619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033788 RMS 0.000010597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2495 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230243 -0.693829 -0.284931 2 1 0 -1.822562 -1.225411 -1.046760 3 6 0 -1.230206 0.693740 -0.284991 4 1 0 -1.822578 1.225233 -1.046845 5 6 0 -0.340774 -1.409664 0.511936 6 1 0 -0.076851 -1.051411 1.519756 7 1 0 -0.241673 -2.495472 0.371576 8 6 0 -0.340747 1.409799 0.511718 9 1 0 -0.077043 1.051997 1.519759 10 1 0 -0.241869 2.495594 0.370934 11 6 0 1.467115 -0.698385 -0.242193 12 1 0 2.038643 -1.238341 0.528422 13 1 0 1.338612 -1.238097 -1.192453 14 6 0 1.467204 0.698313 -0.241894 15 1 0 1.339181 1.238349 -1.192072 16 1 0 2.038602 1.237872 0.529117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101728 0.000000 3 C 1.387570 2.148097 0.000000 4 H 2.148063 2.450644 1.101731 0.000000 5 C 1.392326 2.158513 2.418779 3.401210 0.000000 6 H 2.171422 3.108824 2.762770 3.849431 1.101682 7 H 2.157357 2.474660 3.402845 4.284254 1.099319 8 C 2.418905 3.401317 1.392344 2.158473 2.819462 9 H 2.763093 3.849733 2.171464 3.108756 2.673020 10 H 3.402861 4.284194 2.157249 2.474379 3.909054 11 C 2.697700 3.427397 3.035685 3.894849 2.084008 12 H 3.412280 4.170163 3.883291 4.843521 2.385633 13 H 2.778281 3.164555 3.339807 4.010277 2.398898 14 C 3.035809 3.895007 2.697758 3.427574 2.877605 15 H 3.340383 4.010966 2.778694 3.165120 3.569014 16 H 3.883232 4.843525 3.412324 4.170435 3.559659 6 7 8 9 10 6 H 0.000000 7 H 1.852241 0.000000 8 C 2.672702 3.909040 0.000000 9 H 2.103409 3.732287 1.101684 0.000000 10 H 3.732060 4.991066 1.099340 1.852279 0.000000 11 C 2.369161 2.554640 2.877705 2.924506 3.673970 12 H 2.343715 2.608604 3.560115 3.271777 4.378106 13 H 3.065039 2.554306 3.568725 3.821610 4.345405 14 C 2.923877 3.673809 2.083946 2.369222 2.554743 15 H 3.821278 4.345747 2.398844 3.065035 2.554089 16 H 3.270677 4.377480 2.385616 2.343474 2.609106 11 12 13 14 15 11 C 0.000000 12 H 1.100929 0.000000 13 H 1.100361 1.857808 0.000000 14 C 1.396698 2.161148 2.160968 0.000000 15 H 2.160920 3.095697 2.476446 1.100394 0.000000 16 H 2.161159 2.476214 3.095838 1.100944 1.857870 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3902545 3.8935329 2.4704546 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2990169130 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.110501583996 A.U. after 13 cycles Convg = 0.3356D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.58D-01 Max=4.02D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.71D-02 Max=2.69D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.00D-03 Max=2.96D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.78D-04 Max=9.68D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.66D-04 Max=2.03D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.10D-05 Max=9.39D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.51D-06 Max=1.06D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.16D-07 Max=9.97D-07 LinEq1: Iter= 8 NonCon= 12 RMS=2.69D-08 Max=1.96D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.48D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 61.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001700262 0.004117369 -0.002150431 2 1 -0.000471580 -0.000172179 0.000556243 3 6 -0.001714059 -0.004103825 -0.002161521 4 1 -0.000468971 0.000172524 0.000550492 5 6 0.014317752 0.003652125 -0.003124375 6 1 -0.001109226 -0.000428059 0.000298156 7 1 0.000202442 0.000185287 -0.000145440 8 6 0.014288884 -0.003661544 -0.003129999 9 1 -0.001102488 0.000424557 0.000288630 10 1 0.000217753 -0.000195124 -0.000137364 11 6 -0.012842133 -0.006947577 0.005227646 12 1 0.000734399 0.000388485 -0.000521668 13 1 0.000877061 0.000392326 -0.000118209 14 6 -0.012835803 0.006962668 0.005197445 15 1 0.000872609 -0.000392858 -0.000096086 16 1 0.000733622 -0.000394175 -0.000533520 ------------------------------------------------------------------- Cartesian Forces: Max 0.014317752 RMS 0.004548947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 0.24949 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232139 -0.689023 -0.287358 2 1 0 -1.829666 -1.228230 -1.039324 3 6 0 -1.232116 0.688949 -0.287435 4 1 0 -1.829658 1.228053 -1.039468 5 6 0 -0.324231 -1.405474 0.507946 6 1 0 -0.091359 -1.056290 1.527161 7 1 0 -0.239076 -2.493267 0.369573 8 6 0 -0.324228 1.405596 0.507727 9 1 0 -0.091497 1.056796 1.527102 10 1 0 -0.239135 2.493354 0.368997 11 6 0 1.452084 -0.706019 -0.236028 12 1 0 2.050458 -1.234325 0.522937 13 1 0 1.350471 -1.234157 -1.196550 14 6 0 1.452181 0.705951 -0.235751 15 1 0 1.350977 1.234457 -1.196113 16 1 0 2.050451 1.233848 0.523585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101470 0.000000 3 C 1.377972 2.144290 0.000000 4 H 2.144267 2.456283 1.101473 0.000000 5 C 1.403604 2.166055 2.417332 3.405329 0.000000 6 H 2.174567 3.104532 2.764045 3.850648 1.102251 7 H 2.161719 2.472910 3.397689 4.285274 1.099860 8 C 2.417414 3.405400 1.403612 2.166023 2.811070 9 H 2.764274 3.850859 2.174596 3.104483 2.674999 10 H 3.397702 4.285247 2.161664 2.472756 3.902231 11 C 2.684767 3.418753 3.025477 3.893068 2.048909 12 H 3.424817 4.182829 3.889856 4.853835 2.380896 13 H 2.791715 3.184027 3.345830 4.024968 2.395680 14 C 3.025589 3.893239 2.684849 3.418921 2.857768 15 H 3.346355 4.025655 2.792068 3.184496 3.560811 16 H 3.889788 4.853846 3.424896 4.183110 3.550405 6 7 8 9 10 6 H 0.000000 7 H 1.851144 0.000000 8 C 2.674763 3.902239 0.000000 9 H 2.113087 3.736925 1.102247 0.000000 10 H 3.736731 4.986621 1.099866 1.851136 0.000000 11 C 2.369333 2.533975 2.857862 2.932369 3.669096 12 H 2.372244 2.617331 3.550852 3.293259 4.377388 13 H 3.086925 2.562178 3.560543 3.840054 4.344205 14 C 2.931871 3.669028 2.048876 2.369322 2.533985 15 H 3.839801 4.344602 2.395552 3.086777 2.561805 16 H 3.292301 4.376876 2.380934 2.371990 2.617719 11 12 13 14 15 11 C 0.000000 12 H 1.101447 0.000000 13 H 1.100844 1.856506 0.000000 14 C 1.411970 2.167536 2.167371 0.000000 15 H 2.167356 3.088574 2.468613 1.100844 0.000000 16 H 2.167519 2.468173 3.088670 1.101450 1.856509 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4020950 3.9269245 2.4852726 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3856746945 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.106946194628 A.U. after 13 cycles Convg = 0.2908D-08 -V/T = 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.93D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.48D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.65D-03 Max=2.07D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.26D-04 Max=5.73D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.07D-04 Max=1.47D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.63D-05 Max=1.01D-04 LinEq1: Iter= 6 NonCon= 51 RMS=2.25D-06 Max=1.29D-05 LinEq1: Iter= 7 NonCon= 51 RMS=1.88D-07 Max=8.60D-07 LinEq1: Iter= 8 NonCon= 7 RMS=2.12D-08 Max=1.38D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.38D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 61.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002897226 0.007071437 -0.003965419 2 1 -0.001024954 -0.000400378 0.001149397 3 6 -0.002905787 -0.007061706 -0.003976446 4 1 -0.001024458 0.000400784 0.001146524 5 6 0.028388323 0.007530824 -0.007050875 6 1 -0.002069775 -0.000778922 0.000743843 7 1 0.000417408 0.000379496 -0.000310633 8 6 0.028377800 -0.007541743 -0.007046907 9 1 -0.002068645 0.000773870 0.000742764 10 1 0.000422908 -0.000379930 -0.000307871 11 6 -0.025946334 -0.012813485 0.010728928 12 1 0.001509004 0.000709522 -0.000924900 13 1 0.001627557 0.000688148 -0.000357880 14 6 -0.025941227 0.012817573 0.010715067 15 1 0.001626389 -0.000686689 -0.000359049 16 1 0.001509018 -0.000708800 -0.000926544 ------------------------------------------------------------------- Cartesian Forces: Max 0.028388323 RMS 0.009022541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.49891 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233762 -0.684974 -0.289653 2 1 0 -1.837184 -1.231264 -1.031262 3 6 0 -1.233743 0.684904 -0.289735 4 1 0 -1.837173 1.231089 -1.031420 5 6 0 -0.307612 -1.401087 0.503631 6 1 0 -0.105150 -1.061243 1.533297 7 1 0 -0.236054 -2.490801 0.367310 8 6 0 -0.307613 1.401204 0.503416 9 1 0 -0.105287 1.061725 1.533228 10 1 0 -0.236085 2.490882 0.366749 11 6 0 1.436801 -0.713340 -0.229673 12 1 0 2.061336 -1.229817 0.517330 13 1 0 1.361313 -1.229761 -1.199778 14 6 0 1.436901 0.713274 -0.229403 15 1 0 1.361818 1.230063 -1.199346 16 1 0 2.061326 1.229348 0.517972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101152 0.000000 3 C 1.369878 2.141426 0.000000 4 H 2.141406 2.462354 1.101155 0.000000 5 C 1.414168 2.173551 2.416301 3.409442 0.000000 6 H 2.176807 3.099325 2.765176 3.851294 1.103041 7 H 2.165187 2.471043 3.392963 4.286315 1.100536 8 C 2.416371 3.409504 1.414175 2.173526 2.802292 9 H 2.765376 3.851477 2.176833 3.099280 2.677022 10 H 3.392975 4.286295 2.165144 2.470919 3.895033 11 C 2.671387 3.410246 3.015046 3.891338 2.013383 12 H 3.435949 4.194830 3.895518 4.863442 2.375171 13 H 2.803486 3.202934 3.350886 4.039114 2.390871 14 C 3.015156 3.891509 2.671476 3.410414 2.837462 15 H 3.351409 4.039802 2.803842 3.203396 3.551067 16 H 3.895445 4.863448 3.436029 4.195107 3.539953 6 7 8 9 10 6 H 0.000000 7 H 1.849405 0.000000 8 C 2.676807 3.895042 0.000000 9 H 2.122967 3.741243 1.103039 0.000000 10 H 3.741065 4.981683 1.100541 1.849398 0.000000 11 C 2.367850 2.512807 2.837551 2.938828 3.663510 12 H 2.398805 2.624993 3.540394 3.313226 4.375434 13 H 3.106221 2.568573 3.550797 3.856312 4.341529 14 C 2.938357 3.663460 2.013356 2.367832 2.512802 15 H 3.856088 4.341939 2.390750 3.106074 2.568193 16 H 3.312297 4.374947 2.375210 2.398553 2.625345 11 12 13 14 15 11 C 0.000000 12 H 1.102182 0.000000 13 H 1.101587 1.854317 0.000000 14 C 1.426613 2.173277 2.173183 0.000000 15 H 2.173178 3.080148 2.459824 1.101588 0.000000 16 H 2.173255 2.459165 3.080243 1.102184 1.854318 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4151132 3.9622365 2.5004412 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4897090596 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.101296813590 A.U. after 12 cycles Convg = 0.9791D-08 -V/T = 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.40D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.21D-02 Max=2.53D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.44D-03 Max=2.17D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.55D-04 Max=3.99D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.48D-05 Max=8.15D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.14D-05 Max=1.20D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.54D-06 Max=8.62D-06 LinEq1: Iter= 7 NonCon= 39 RMS=1.50D-07 Max=8.24D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.68D-08 Max=9.41D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.84D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003316231 0.008226180 -0.005145780 2 1 -0.001516265 -0.000612913 0.001707861 3 6 -0.003322501 -0.008217578 -0.005155102 4 1 -0.001516014 0.000613403 0.001705931 5 6 0.039556055 0.010925330 -0.010746862 6 1 -0.002666070 -0.001034739 0.000907184 7 1 0.000664142 0.000549391 -0.000484151 8 6 0.039549517 -0.010936443 -0.010738444 9 1 -0.002666351 0.001030952 0.000905438 10 1 0.000668051 -0.000550332 -0.000481755 11 6 -0.036684418 -0.016800931 0.015396599 12 1 0.001939389 0.001016549 -0.001213208 13 1 0.002026320 0.000986069 -0.000411567 14 6 -0.036681008 0.016806403 0.015380062 15 1 0.002026979 -0.000986625 -0.000412541 16 1 0.001938406 -0.001014715 -0.001213662 ------------------------------------------------------------------- Cartesian Forces: Max 0.039556055 RMS 0.012576962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.74833 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235019 -0.681722 -0.291749 2 1 0 -1.845042 -1.234528 -1.022525 3 6 0 -1.235002 0.681655 -0.291835 4 1 0 -1.845030 1.234355 -1.022691 5 6 0 -0.290935 -1.396421 0.498880 6 1 0 -0.117803 -1.066083 1.538038 7 1 0 -0.232420 -2.488034 0.364706 8 6 0 -0.290938 1.396533 0.498669 9 1 0 -0.117942 1.066550 1.537961 10 1 0 -0.232435 2.488110 0.364156 11 6 0 1.421205 -0.720173 -0.223086 12 1 0 2.070858 -1.224892 0.511840 13 1 0 1.370776 -1.224951 -1.202013 14 6 0 1.421306 0.720110 -0.222824 15 1 0 1.371287 1.225249 -1.201587 16 1 0 2.070842 1.224431 0.512481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100798 0.000000 3 C 1.363377 2.139583 0.000000 4 H 2.139566 2.468883 1.100801 0.000000 5 C 1.423792 2.180855 2.415552 3.413411 0.000000 6 H 2.178079 3.093253 2.766073 3.851320 1.104060 7 H 2.167695 2.469056 3.388679 4.287372 1.101383 8 C 2.415614 3.413466 1.423798 2.180834 2.792954 9 H 2.766252 3.851483 2.178100 3.093207 2.678776 10 H 3.388690 4.287356 2.167658 2.468949 3.887307 11 C 2.657390 3.401770 3.004212 3.889453 1.977365 12 H 3.445230 4.205787 3.899939 4.872049 2.368050 13 H 2.813156 3.220838 3.354647 4.052377 2.384056 14 C 3.004321 3.889622 2.657483 3.401939 2.816439 15 H 3.355170 4.053065 2.813518 3.221301 3.539452 16 H 3.899862 4.872050 3.445306 4.206056 3.528037 6 7 8 9 10 6 H 0.000000 7 H 1.847103 0.000000 8 C 2.678572 3.887317 0.000000 9 H 2.132633 3.744956 1.104059 0.000000 10 H 3.744787 4.976144 1.101388 1.847095 0.000000 11 C 2.364267 2.491045 2.816525 2.943237 3.656838 12 H 2.422507 2.631020 3.528474 3.330837 4.371882 13 H 3.122337 2.572979 3.539180 3.869718 4.337050 14 C 2.942784 3.656800 1.977342 2.364248 2.491030 15 H 3.869514 4.337466 2.383946 3.122196 2.572605 16 H 3.329924 4.371413 2.368083 2.422254 2.631344 11 12 13 14 15 11 C 0.000000 12 H 1.103135 0.000000 13 H 1.102561 1.851326 0.000000 14 C 1.440283 2.178228 2.178216 0.000000 15 H 2.178215 3.070573 2.450200 1.102563 0.000000 16 H 2.178204 2.449323 3.070677 1.103136 1.851325 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4299858 4.0001989 2.5163028 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6173500904 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.940937301301E-01 A.U. after 12 cycles Convg = 0.3102D-08 -V/T = 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.22D-01 Max=3.45D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.96D-02 Max=2.35D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.31D-03 Max=2.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=3.80D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.01D-05 Max=8.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.90D-06 Max=9.54D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.24D-06 Max=8.10D-06 LinEq1: Iter= 7 NonCon= 25 RMS=1.35D-07 Max=8.20D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.51D-08 Max=7.37D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.65D-09 Max=9.03D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 58.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002965904 0.007912590 -0.005622663 2 1 -0.001884774 -0.000788983 0.002193492 3 6 -0.002970423 -0.007904828 -0.005630582 4 1 -0.001884675 0.000789638 0.002192032 5 6 0.047500360 0.013798327 -0.014127374 6 1 -0.002875210 -0.001174561 0.000814772 7 1 0.000951644 0.000717282 -0.000664270 8 6 0.047495688 -0.013809852 -0.014116586 9 1 -0.002875962 0.001171369 0.000813228 10 1 0.000954743 -0.000718175 -0.000662038 11 6 -0.044791543 -0.018721198 0.019082450 12 1 0.002000337 0.001279295 -0.001367570 13 1 0.002067430 0.001244321 -0.000300035 14 6 -0.044789394 0.018727374 0.019064186 15 1 0.002069023 -0.001245696 -0.000301405 16 1 0.001998661 -0.001276901 -0.001367638 ------------------------------------------------------------------- Cartesian Forces: Max 0.047500360 RMS 0.015144048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.99774 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235892 -0.679181 -0.293630 2 1 0 -1.853084 -1.237985 -1.013160 3 6 0 -1.235876 0.679117 -0.293718 4 1 0 -1.853072 1.237816 -1.013331 5 6 0 -0.274250 -1.391477 0.493680 6 1 0 -0.129032 -1.070679 1.541345 7 1 0 -0.228073 -2.484959 0.361728 8 6 0 -0.274254 1.391586 0.493473 9 1 0 -0.129175 1.071134 1.541262 10 1 0 -0.228078 2.485032 0.361187 11 6 0 1.405325 -0.726473 -0.216280 12 1 0 2.078759 -1.219644 0.506649 13 1 0 1.378617 -1.219814 -1.203225 14 6 0 1.405426 0.726411 -0.216023 15 1 0 1.379135 1.220105 -1.202804 16 1 0 2.078735 1.219194 0.507289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100415 0.000000 3 C 1.358297 2.138650 0.000000 4 H 2.138634 2.475801 1.100417 0.000000 5 C 1.432473 2.187886 2.414970 3.417154 0.000000 6 H 2.178427 3.086397 2.766649 3.850692 1.105260 7 H 2.169338 2.466966 3.384767 4.288409 1.102382 8 C 2.415026 3.417205 1.432480 2.187869 2.783063 9 H 2.766813 3.850840 2.178444 3.086349 2.680098 10 H 3.384777 4.288395 2.169305 2.466871 3.879047 11 C 2.642772 3.393213 2.992929 3.887270 1.940939 12 H 3.452456 4.215394 3.902907 4.879420 2.359310 13 H 2.820514 3.237336 3.356890 4.064457 2.375063 14 C 2.993037 3.887438 2.642868 3.393382 2.794717 15 H 3.357417 4.065146 2.820885 3.237804 3.525919 16 H 3.902825 4.879416 3.452527 4.215654 3.514588 6 7 8 9 10 6 H 0.000000 7 H 1.844313 0.000000 8 C 2.679902 3.879057 0.000000 9 H 2.141813 3.747916 1.105260 0.000000 10 H 3.747754 4.969990 1.102386 1.844307 0.000000 11 C 2.358383 2.468674 2.794800 2.945341 3.649005 12 H 2.442770 2.635051 3.515020 3.345603 4.366610 13 H 3.134949 2.575096 3.525645 3.879959 4.330673 14 C 2.944900 3.648974 1.940919 2.358365 2.468654 15 H 3.879770 4.331094 2.374965 3.134819 2.574731 16 H 3.344701 4.366154 2.359336 2.442516 2.635351 11 12 13 14 15 11 C 0.000000 12 H 1.104245 0.000000 13 H 1.103702 1.847665 0.000000 14 C 1.452885 2.182376 2.182448 0.000000 15 H 2.182449 3.060079 2.439919 1.103704 0.000000 16 H 2.182350 2.438838 3.060193 1.104247 1.847664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4469453 4.0410411 2.5329760 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7708672831 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.858022534383E-01 A.U. after 11 cycles Convg = 0.7974D-08 -V/T = 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.08D-01 Max=3.36D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.75D-02 Max=2.21D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.22D-03 Max=2.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.59D-04 Max=2.80D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.42D-05 Max=6.33D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.23D-06 Max=7.07D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.11D-06 Max=7.43D-06 LinEq1: Iter= 7 NonCon= 19 RMS=1.32D-07 Max=6.50D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.31D-08 Max=6.24D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.44D-09 Max=7.76D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 57.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002130904 0.006878719 -0.005610189 2 1 -0.002134482 -0.000927703 0.002602471 3 6 -0.002134031 -0.006871610 -0.005617032 4 1 -0.002134445 0.000928502 0.002601326 5 6 0.052952100 0.016190011 -0.017168000 6 1 -0.002795036 -0.001217893 0.000572823 7 1 0.001257391 0.000873065 -0.000842726 8 6 0.052948575 -0.016201779 -0.017155511 9 1 -0.002795953 0.001215072 0.000571455 10 1 0.001259922 -0.000873892 -0.000840559 11 6 -0.050800975 -0.019188890 0.021951514 12 1 0.001799227 0.001481963 -0.001401199 13 1 0.001854648 0.001447243 -0.000096655 14 6 -0.050799909 0.019195492 0.021931676 15 1 0.001856666 -0.001449128 -0.000098280 16 1 0.001797206 -0.001479170 -0.001401112 ------------------------------------------------------------------- Cartesian Forces: Max 0.052952100 RMS 0.016970761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.24716 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236391 -0.677228 -0.295297 2 1 0 -1.861166 -1.241591 -1.003232 3 6 0 -1.236377 0.677166 -0.295386 4 1 0 -1.861154 1.241424 -1.003406 5 6 0 -0.257604 -1.386285 0.488051 6 1 0 -0.138677 -1.074942 1.543275 7 1 0 -0.222995 -2.481600 0.358372 8 6 0 -0.257609 1.386391 0.487848 9 1 0 -0.138824 1.075387 1.543188 10 1 0 -0.222991 2.481670 0.357839 11 6 0 1.389211 -0.732239 -0.209277 12 1 0 2.084918 -1.214183 0.501903 13 1 0 1.384731 -1.214444 -1.203462 14 6 0 1.389312 0.732179 -0.209027 15 1 0 1.385257 1.214728 -1.203048 16 1 0 2.084887 1.213743 0.502544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100010 0.000000 3 C 1.354394 2.138466 0.000000 4 H 2.138451 2.483015 1.100012 0.000000 5 C 1.440285 2.194601 2.414457 3.420625 0.000000 6 H 2.177958 3.078870 2.766858 3.849424 1.106606 7 H 2.170257 2.464791 3.381146 4.289396 1.103507 8 C 2.414508 3.420672 1.440292 2.194586 2.772676 9 H 2.767009 3.849559 2.177971 3.078820 2.680905 10 H 3.381154 4.289383 2.170228 2.464706 3.870302 11 C 2.627586 3.384487 2.981199 3.884695 1.904217 12 H 3.457592 4.223478 3.904340 4.885432 2.348877 13 H 2.825534 3.252180 3.357528 4.075178 2.363897 14 C 2.981306 3.884860 2.627684 3.384656 2.772389 15 H 3.358057 4.075867 2.825913 3.252653 3.510567 16 H 3.904255 4.885423 3.457658 4.223729 3.499660 6 7 8 9 10 6 H 0.000000 7 H 1.841139 0.000000 8 C 2.680715 3.870312 0.000000 9 H 2.150329 3.750071 1.106606 0.000000 10 H 3.749915 4.963270 1.103512 1.841132 0.000000 11 C 2.350176 2.445751 2.772470 2.945087 3.640059 12 H 2.459313 2.636932 3.500088 3.357295 4.359648 13 H 3.144010 2.574838 3.510292 3.886982 4.322463 14 C 2.944657 3.640035 1.904200 2.350159 2.445726 15 H 3.886805 4.322886 2.363812 3.143891 2.574484 16 H 3.356402 4.359204 2.348896 2.459058 2.637210 11 12 13 14 15 11 C 0.000000 12 H 1.105467 0.000000 13 H 1.104963 1.843511 0.000000 14 C 1.464418 2.185776 2.185924 0.000000 15 H 2.185927 3.048933 2.429172 1.104965 0.000000 16 H 2.185749 2.427926 3.049060 1.105469 1.843510 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4660328 4.0847724 2.5504840 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9504357483 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.767460466326E-01 A.U. after 11 cycles Convg = 0.4609D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.99D-01 Max=3.30D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.58D-02 Max=2.11D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.13D-03 Max=2.23D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.66D-04 Max=1.93D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.75D-05 Max=4.74D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.31D-06 Max=5.14D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.06D-06 Max=6.58D-06 LinEq1: Iter= 7 NonCon= 15 RMS=1.25D-07 Max=6.39D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.21D-08 Max=4.41D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.24D-09 Max=4.75D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 55.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001077066 0.005669555 -0.005325274 2 1 -0.002286629 -0.001033269 0.002943634 3 6 -0.001079047 -0.005662978 -0.005331244 4 1 -0.002286599 0.001034183 0.002942716 5 6 0.056639144 0.018131128 -0.019840146 6 1 -0.002533364 -0.001195287 0.000266614 7 1 0.001556368 0.001008132 -0.001011478 8 6 0.056636342 -0.018142970 -0.019826400 9 1 -0.002534293 0.001192706 0.000265399 10 1 0.001558448 -0.001008896 -0.001009328 11 6 -0.055238880 -0.018824994 0.024177820 12 1 0.001445983 0.001625789 -0.001343376 13 1 0.001496167 0.001597113 0.000139737 14 6 -0.055238716 0.018831831 0.024156656 15 1 0.001498296 -0.001599326 0.000137950 16 1 0.001443847 -0.001622719 -0.001343280 ------------------------------------------------------------------- Cartesian Forces: Max 0.056639144 RMS 0.018280658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.49658 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236547 -0.675737 -0.296763 2 1 0 -1.869175 -1.245304 -0.992803 3 6 0 -1.236533 0.675677 -0.296854 4 1 0 -1.869163 1.245141 -0.992980 5 6 0 -0.241037 -1.380888 0.482032 6 1 0 -0.146707 -1.078835 1.543957 7 1 0 -0.217225 -2.478002 0.354657 8 6 0 -0.241043 1.380990 0.481833 9 1 0 -0.146857 1.079271 1.543866 10 1 0 -0.217214 2.478070 0.354131 11 6 0 1.372919 -0.737506 -0.202111 12 1 0 2.089351 -1.208603 0.497699 13 1 0 1.389148 -1.208921 -1.202828 14 6 0 1.373021 0.737448 -0.201867 15 1 0 1.389681 1.209198 -1.202421 16 1 0 2.089312 1.208173 0.498340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099590 0.000000 3 C 1.351413 2.138866 0.000000 4 H 2.138853 2.490445 1.099592 0.000000 5 C 1.447342 2.200989 2.413946 3.423811 0.000000 6 H 2.176807 3.070791 2.766698 3.847566 1.108070 7 H 2.170605 2.462546 3.377743 4.290317 1.104740 8 C 2.413993 3.423855 1.447349 2.200977 2.761878 9 H 2.766838 3.847690 2.176817 3.070739 2.681184 10 H 3.377750 4.290305 2.170579 2.462469 3.861151 11 C 2.611913 3.375534 2.969057 3.881682 1.867311 12 H 3.460739 4.229997 3.904270 4.890073 2.336801 13 H 2.828341 3.265287 3.356590 4.084488 2.350709 14 C 2.969164 3.881845 2.612012 3.375702 2.749591 15 H 3.357121 4.085176 2.828726 3.265764 3.493590 16 H 3.904183 4.890059 3.460799 4.230239 3.483394 6 7 8 9 10 6 H 0.000000 7 H 1.837683 0.000000 8 C 2.680997 3.861161 0.000000 9 H 2.158106 3.751449 1.108070 0.000000 10 H 3.751297 4.956073 1.104745 1.837677 0.000000 11 C 2.339771 2.422370 2.749669 2.942590 3.630132 12 H 2.472135 2.636689 3.483817 3.365926 4.351139 13 H 3.149699 2.572306 3.493314 3.890946 4.312589 14 C 2.942169 3.630113 1.867296 2.339755 2.422343 15 H 3.890781 4.313013 2.350635 3.149591 2.571965 16 H 3.365041 4.350707 2.336813 2.471880 2.636949 11 12 13 14 15 11 C 0.000000 12 H 1.106771 0.000000 13 H 1.106314 1.839043 0.000000 14 C 1.474954 2.188524 2.188730 0.000000 15 H 2.188734 3.037385 2.418119 1.106315 0.000000 16 H 2.188497 2.416776 3.037524 1.106773 1.839042 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4871440 4.1312461 2.5687769 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1546693286 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.671494566884E-01 A.U. after 11 cycles Convg = 0.4802D-08 -V/T = 1.0031 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.92D-01 Max=3.25D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.45D-02 Max=2.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.04D-03 Max=2.18D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.66D-04 Max=2.03D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.79D-05 Max=4.76D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.96D-06 Max=4.75D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.91D-07 Max=5.98D-06 LinEq1: Iter= 7 NonCon= 13 RMS=1.16D-07 Max=6.24D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.11D-08 Max=3.90D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.14D-09 Max=4.62D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025740 0.004548159 -0.004908587 2 1 -0.002362998 -0.001110995 0.003226800 3 6 0.000024726 -0.004542033 -0.004913818 4 1 -0.002362943 0.001112001 0.003226049 5 6 0.059005825 0.019632575 -0.022106519 6 1 -0.002173920 -0.001133831 -0.000050444 7 1 0.001829519 0.001117688 -0.001165230 8 6 0.059003455 -0.019644336 -0.022091862 9 1 -0.002174780 0.001131409 -0.000051520 10 1 0.001831218 -0.001118394 -0.001163073 11 6 -0.058418971 -0.018022255 0.025862004 12 1 0.001022030 0.001719086 -0.001223632 13 1 0.001074326 0.001702860 0.000372763 14 6 -0.058419526 0.018029178 0.025839814 15 1 0.001076373 -0.001705277 0.000370874 16 1 0.001019927 -0.001715835 -0.001223622 ------------------------------------------------------------------- Cartesian Forces: Max 0.059005825 RMS 0.019197720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.74600 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236395 -0.674594 -0.298050 2 1 0 -1.877043 -1.249099 -0.981911 3 6 0 -1.236381 0.674536 -0.298142 4 1 0 -1.877031 1.248939 -0.982090 5 6 0 -0.224579 -1.375332 0.475670 6 1 0 -0.153190 -1.082363 1.543548 7 1 0 -0.210830 -2.474215 0.350603 8 6 0 -0.224586 1.375430 0.475475 9 1 0 -0.153343 1.082792 1.543453 10 1 0 -0.210815 2.474281 0.350084 11 6 0 1.356503 -0.742324 -0.194812 12 1 0 2.092162 -1.202972 0.494082 13 1 0 1.391990 -1.203296 -1.201449 14 6 0 1.356604 0.742269 -0.194574 15 1 0 1.392530 1.203565 -1.201049 16 1 0 2.092116 1.202553 0.494722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099160 0.000000 3 C 1.349129 2.139709 0.000000 4 H 2.139697 2.498038 1.099161 0.000000 5 C 1.453770 2.207060 2.413397 3.426727 0.000000 6 H 2.175107 3.062256 2.766192 3.845184 1.109635 7 H 2.170523 2.460238 3.374501 4.291174 1.106063 8 C 2.413441 3.426768 1.453776 2.207050 2.750762 9 H 2.766323 3.845299 2.175114 3.062201 2.680972 10 H 3.374508 4.291163 2.170499 2.460168 3.851685 11 C 2.595836 3.366329 2.956555 3.878231 1.830318 12 H 3.462073 4.235006 3.902800 4.893408 2.323217 13 H 2.829146 3.276717 3.354184 4.092441 2.335727 14 C 2.956662 3.878391 2.595936 3.366495 2.726463 15 H 3.354718 4.093127 2.829538 3.277198 3.475217 16 H 3.902711 4.893390 3.462128 4.235239 3.465967 6 7 8 9 10 6 H 0.000000 7 H 1.834037 0.000000 8 C 2.680788 3.851695 0.000000 9 H 2.165155 3.752132 1.109635 0.000000 10 H 3.751985 4.948496 1.106067 1.834032 0.000000 11 C 2.327379 2.398636 2.726538 2.938069 3.619385 12 H 2.481438 2.634468 3.466385 3.371674 4.341270 13 H 3.152335 2.567710 3.474942 3.892139 4.301257 14 C 2.937657 3.619370 1.830306 2.327366 2.398608 15 H 3.891983 4.301680 2.335665 3.152237 2.567381 16 H 3.370798 4.340847 2.323223 2.481182 2.634711 11 12 13 14 15 11 C 0.000000 12 H 1.108136 0.000000 13 H 1.107734 1.834412 0.000000 14 C 1.484593 2.190720 2.190953 0.000000 15 H 2.190958 3.025619 2.406861 1.107735 0.000000 16 H 2.190692 2.405525 3.025770 1.108138 1.834410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5101016 4.1802386 2.5877652 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3814115514 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.571917166028E-01 A.U. after 11 cycles Convg = 0.3335D-08 -V/T = 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.86D-01 Max=3.22D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.35D-02 Max=1.91D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.96D-03 Max=2.13D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.63D-04 Max=2.00D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.70D-05 Max=4.63D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.54D-06 Max=4.37D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.19D-07 Max=5.47D-06 LinEq1: Iter= 7 NonCon= 13 RMS=1.08D-07 Max=5.91D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-08 Max=3.70D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.06D-09 Max=4.32D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 53.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001082276 0.003600712 -0.004436865 2 1 -0.002381181 -0.001165476 0.003459072 3 6 0.001082079 -0.003594980 -0.004441455 4 1 -0.002381084 0.001166553 0.003458449 5 6 0.060223236 0.020673200 -0.023909648 6 1 -0.001774260 -0.001053607 -0.000347725 7 1 0.002064160 0.001198378 -0.001301045 8 6 0.060221096 -0.020684740 -0.023894392 9 1 -0.001775014 0.001051291 -0.000348671 10 1 0.002065531 -0.001199032 -0.001298873 11 6 -0.060439319 -0.016968530 0.027026669 12 1 0.000581881 0.001770792 -0.001065400 13 1 0.000644640 0.001773462 0.000581789 14 6 -0.060440424 0.016975413 0.027003792 15 1 0.000646485 -0.001775996 0.000579840 16 1 0.000579901 -0.001767441 -0.001065537 ------------------------------------------------------------------- Cartesian Forces: Max 0.060440424 RMS 0.019758514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.99544 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235970 -0.673710 -0.299181 2 1 0 -1.884750 -1.252966 -0.970551 3 6 0 -1.235957 0.673653 -0.299275 4 1 0 -1.884736 1.252810 -0.970733 5 6 0 -0.208249 -1.369661 0.469009 6 1 0 -0.158255 -1.085567 1.542205 7 1 0 -0.203874 -2.470284 0.346219 8 6 0 -0.208257 1.369757 0.468818 9 1 0 -0.158410 1.085989 1.542107 10 1 0 -0.203855 2.470348 0.345707 11 6 0 1.340004 -0.746745 -0.187405 12 1 0 2.093503 -1.197322 0.491058 13 1 0 1.393430 -1.197585 -1.199449 14 6 0 1.340105 0.746691 -0.187173 15 1 0 1.393975 1.197845 -1.199054 16 1 0 2.093450 1.196914 0.491698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098722 0.000000 3 C 1.347362 2.140889 0.000000 4 H 2.140877 2.505776 1.098724 0.000000 5 C 1.459683 2.212827 2.412794 3.429405 0.000000 6 H 2.172970 3.053317 2.765383 3.842343 1.111287 7 H 2.170126 2.457863 3.371379 4.291980 1.107460 8 C 2.412835 3.429444 1.459690 2.212819 2.739418 9 H 2.765505 3.842449 2.172974 3.053260 2.680344 10 H 3.371386 4.291970 2.170103 2.457799 3.841990 11 C 2.579433 3.356876 2.943742 3.874374 1.793319 12 H 3.461797 4.238619 3.900060 4.895545 2.308300 13 H 2.828193 3.286628 3.350450 4.099161 2.319211 14 C 2.943849 3.874532 2.579534 3.357041 2.703132 15 H 3.350985 4.099845 2.828590 3.287112 3.455669 16 H 3.899970 4.895524 3.461848 4.238844 3.447556 6 7 8 9 10 6 H 0.000000 7 H 1.830274 0.000000 8 C 2.680163 3.842000 0.000000 9 H 2.171556 3.752239 1.111287 0.000000 10 H 3.752095 4.940632 1.107464 1.830269 0.000000 11 C 2.313251 2.374637 2.703205 2.931786 3.607962 12 H 2.487532 2.630466 3.447968 3.374807 4.330217 13 H 3.152291 2.561295 3.455395 3.890892 4.288654 14 C 2.931382 3.607950 1.793309 2.313240 2.374608 15 H 3.890745 4.289075 2.319159 3.152202 2.560979 16 H 3.373939 4.329804 2.308301 2.487275 2.630695 11 12 13 14 15 11 C 0.000000 12 H 1.109545 0.000000 13 H 1.109209 1.829730 0.000000 14 C 1.493435 2.192439 2.192659 0.000000 15 H 2.192664 3.013742 2.395430 1.109210 0.000000 16 H 2.192412 2.394236 3.013905 1.109547 1.829729 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5347130 4.2315115 2.6073459 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6283741226 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.470486569737E-01 A.U. after 11 cycles Convg = 0.2477D-08 -V/T = 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.82D-01 Max=3.20D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.26D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.07D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.57D-04 Max=1.88D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.54D-05 Max=4.44D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.14D-06 Max=4.02D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.51D-07 Max=4.97D-06 LinEq1: Iter= 7 NonCon= 3 RMS=1.01D-07 Max=5.19D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.68D-09 Max=3.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 52.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002039540 0.002830317 -0.003947216 2 1 -0.002354045 -0.001199586 0.003643953 3 6 0.002040041 -0.002824938 -0.003951241 4 1 -0.002353900 0.001200716 0.003643426 5 6 0.060256476 0.021193881 -0.025165124 6 1 -0.001371902 -0.000968312 -0.000607725 7 1 0.002251827 0.001246456 -0.001417427 8 6 0.060254437 -0.021205071 -0.025149607 9 1 -0.001372534 0.000966072 -0.000608551 10 1 0.002252912 -0.001247065 -0.001415242 11 6 -0.061223973 -0.015713198 0.027630125 12 1 0.000161055 0.001787535 -0.000884996 13 1 0.000242367 0.001815092 0.000754980 14 6 -0.061225490 0.015719924 0.027606956 15 1 0.000243938 -0.001817676 0.000753004 16 1 0.000159250 -0.001784149 -0.000885315 ------------------------------------------------------------------- Cartesian Forces: Max 0.061225490 RMS 0.019936410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.24488 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235303 -0.673015 -0.300179 2 1 0 -1.892320 -1.256918 -0.958662 3 6 0 -1.235288 0.672960 -0.300274 4 1 0 -1.892306 1.256766 -0.958845 5 6 0 -0.192064 -1.363919 0.462085 6 1 0 -0.162059 -1.088513 1.540067 7 1 0 -0.196390 -2.466250 0.341489 8 6 0 -0.192072 1.364012 0.461898 9 1 0 -0.162215 1.088927 1.539967 10 1 0 -0.196368 2.466311 0.340985 11 6 0 1.323457 -0.750803 -0.179908 12 1 0 2.093534 -1.191653 0.488617 13 1 0 1.393647 -1.191767 -1.196934 14 6 0 1.323557 0.750751 -0.179683 15 1 0 1.394197 1.192019 -1.196546 16 1 0 2.093476 1.191255 0.489255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098277 0.000000 3 C 1.345975 2.142334 0.000000 4 H 2.142323 2.513684 1.098279 0.000000 5 C 1.465176 2.218296 2.412133 3.431887 0.000000 6 H 2.170483 3.043979 2.764320 3.839094 1.113012 7 H 2.169509 2.455413 3.368354 4.292766 1.108916 8 C 2.412171 3.431924 1.465182 2.218289 2.727931 9 H 2.764434 3.839192 2.170484 3.043919 2.679399 10 H 3.368360 4.292758 2.169488 2.455354 3.832147 11 C 2.562765 3.347212 2.930660 3.870169 1.756380 12 H 3.460106 4.240979 3.896176 4.896612 2.292234 13 H 2.825712 3.295238 3.345520 4.104812 2.301403 14 C 2.930767 3.870324 2.562866 3.347375 2.679702 15 H 3.346057 4.105493 2.826114 3.295723 3.435128 16 H 3.896085 4.896589 3.460153 4.241195 3.428315 6 7 8 9 10 6 H 0.000000 7 H 1.826452 0.000000 8 C 2.679221 3.832156 0.000000 9 H 2.177440 3.751906 1.113012 0.000000 10 H 3.751766 4.932561 1.108920 1.826448 0.000000 11 C 2.297634 2.350436 2.679773 2.924005 3.595973 12 H 2.490760 2.624880 3.428721 3.375617 4.318118 13 H 3.149930 2.553286 3.434855 3.887532 4.274913 14 C 2.923609 3.595964 1.756373 2.297625 2.350407 15 H 3.887391 4.275331 2.301362 3.149850 2.552982 16 H 3.374757 4.317715 2.292230 2.490504 2.625097 11 12 13 14 15 11 C 0.000000 12 H 1.110987 0.000000 13 H 1.110728 1.825081 0.000000 14 C 1.501555 2.193723 2.193876 0.000000 15 H 2.193882 3.001789 2.383787 1.110729 0.000000 16 H 2.193696 2.382908 3.001965 1.110989 1.825080 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5608088 4.2848506 2.6274194 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8935462682 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.369211641431E-01 A.U. after 10 cycles Convg = 0.9828D-08 -V/T = 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.78D-01 Max=3.18D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.19D-02 Max=1.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.83D-03 Max=2.02D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=1.73D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.34D-05 Max=4.23D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.80D-06 Max=3.66D-05 LinEq1: Iter= 6 NonCon= 49 RMS=7.89D-07 Max=4.43D-06 LinEq1: Iter= 7 NonCon= 3 RMS=9.44D-08 Max=4.25D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.16D-09 Max=3.84D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 51.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002863094 0.002210082 -0.003454563 2 1 -0.002290366 -0.001213910 0.003781010 3 6 0.002864176 -0.002205025 -0.003458094 4 1 -0.002290170 0.001215076 0.003780559 5 6 0.058928209 0.021098745 -0.025761482 6 1 -0.000991133 -0.000887088 -0.000819217 7 1 0.002385719 0.001256725 -0.001513404 8 6 0.058926223 -0.021109462 -0.025746107 9 1 -0.000991645 0.000884909 -0.000819932 10 1 0.002386554 -0.001257295 -0.001511217 11 6 -0.060567745 -0.014222161 0.027582207 12 1 -0.000216292 0.001772387 -0.000692643 13 1 -0.000110199 0.001830039 0.000884397 14 6 -0.060569589 0.014228626 0.027559224 15 1 -0.000108940 -0.001832621 0.000882422 16 1 -0.000217894 -0.001769028 -0.000693160 ------------------------------------------------------------------- Cartesian Forces: Max 0.060569589 RMS 0.019661692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0004788732 Current lowest Hessian eigenvalue = 0.0020901055 Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.49433 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234409 -0.672461 -0.301066 2 1 0 -1.899828 -1.260989 -0.946103 3 6 0 -1.234395 0.672407 -0.301161 4 1 0 -1.899814 1.260840 -0.946288 5 6 0 -0.176040 -1.358150 0.454920 6 1 0 -0.164761 -1.091287 1.537245 7 1 0 -0.188370 -2.462147 0.336356 8 6 0 -0.176049 1.358240 0.454737 9 1 0 -0.164919 1.091695 1.537143 10 1 0 -0.188346 2.462206 0.335859 11 6 0 1.306890 -0.754516 -0.172333 12 1 0 2.092400 -1.185934 0.486748 13 1 0 1.392805 -1.185791 -1.193993 14 6 0 1.306990 0.754466 -0.172113 15 1 0 1.393359 1.186035 -1.193612 16 1 0 2.092337 1.185547 0.487384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097826 0.000000 3 C 1.344867 2.144008 0.000000 4 H 2.143998 2.521829 1.097827 0.000000 5 C 1.470316 2.223454 2.411417 3.434223 0.000000 6 H 2.167706 3.034184 2.763054 3.835472 1.114796 7 H 2.168751 2.452870 3.365416 4.293582 1.110414 8 C 2.411454 3.434258 1.470322 2.223448 2.716390 9 H 2.763162 3.835563 2.167704 3.034122 2.678259 10 H 3.365421 4.293575 2.168732 2.452815 3.822231 11 C 2.545881 3.337406 2.917334 3.865698 1.719565 12 H 3.457162 4.242238 3.891246 4.896740 2.275191 13 H 2.821893 3.302807 3.339495 4.109587 2.282520 14 C 2.917440 3.865851 2.545982 3.337567 2.656256 15 H 3.340031 4.110264 2.822299 3.303293 3.413729 16 H 3.891155 4.896714 3.457205 4.242447 3.408370 6 7 8 9 10 6 H 0.000000 7 H 1.822621 0.000000 8 C 2.678084 3.822240 0.000000 9 H 2.182982 3.751297 1.114797 0.000000 10 H 3.751160 4.924354 1.110417 1.822617 0.000000 11 C 2.280751 2.326064 2.656325 2.914965 3.583475 12 H 2.491441 2.617872 3.408769 3.374376 4.305055 13 H 3.145568 2.543849 3.413459 3.882338 4.260090 14 C 2.914577 3.583468 1.719560 2.280744 2.326036 15 H 3.882204 4.260505 2.282487 3.145496 2.543557 16 H 3.373526 4.304661 2.275184 2.491186 2.618078 11 12 13 14 15 11 C 0.000000 12 H 1.112445 0.000000 13 H 1.112281 1.820528 0.000000 14 C 1.508982 2.194566 2.194584 0.000000 15 H 2.194590 2.989733 2.371827 1.112282 0.000000 16 H 2.194538 2.371481 2.989920 1.112447 1.820527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5882624 4.3400872 2.6478959 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1754091474 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.270533812491E-01 A.U. after 10 cycles Convg = 0.7588D-08 -V/T = 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.76D-01 Max=3.17D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.14D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.78D-03 Max=1.97D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=1.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.15D-05 Max=4.03D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.51D-06 Max=3.23D-05 LinEq1: Iter= 6 NonCon= 49 RMS=7.33D-07 Max=3.77D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.81D-08 Max=3.90D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.73D-09 Max=3.87D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003521687 0.001707225 -0.002961593 2 1 -0.002195588 -0.001206257 0.003865351 3 6 0.003523248 -0.001702478 -0.002964694 4 1 -0.002195342 0.001207441 0.003864954 5 6 0.055971165 0.020261381 -0.025565001 6 1 -0.000648673 -0.000816459 -0.000973046 7 1 0.002458295 0.001222069 -0.001587711 8 6 0.055969273 -0.020271507 -0.025550274 9 1 -0.000649068 0.000814335 -0.000973660 10 1 0.002458916 -0.001222610 -0.001585541 11 6 -0.058176595 -0.012417702 0.026759185 12 1 -0.000531514 0.001724437 -0.000494232 13 1 -0.000397543 0.001816377 0.000963091 14 6 -0.058178737 0.012423814 0.026736967 15 1 -0.000396616 -0.001818908 0.000961149 16 1 -0.000532907 -0.001721159 -0.000494945 ------------------------------------------------------------------- Cartesian Forces: Max 0.058178737 RMS 0.018837292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.74378 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233297 -0.672008 -0.301857 2 1 0 -1.907411 -1.265237 -0.932622 3 6 0 -1.233282 0.671956 -0.301954 4 1 0 -1.907396 1.265092 -0.932807 5 6 0 -0.160205 -1.352408 0.447520 6 1 0 -0.166510 -1.094010 1.533815 7 1 0 -0.179744 -2.458013 0.330700 8 6 0 -0.160214 1.352494 0.447341 9 1 0 -0.166669 1.094410 1.533711 10 1 0 -0.179718 2.458071 0.330210 11 6 0 1.290334 -0.757866 -0.164677 12 1 0 2.090219 -1.180104 0.485460 13 1 0 1.391039 -1.179566 -1.190690 14 6 0 1.290433 0.757817 -0.164465 15 1 0 1.391595 1.179801 -1.190316 16 1 0 2.090151 1.179729 0.486094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097367 0.000000 3 C 1.343964 2.145905 0.000000 4 H 2.145895 2.530329 1.097368 0.000000 5 C 1.475139 2.228254 2.410654 3.436464 0.000000 6 H 2.164674 3.023800 2.761645 3.831484 1.116623 7 H 2.167929 2.450210 3.362573 4.294502 1.111932 8 C 2.410688 3.436497 1.475144 2.228249 2.704902 9 H 2.761746 3.831568 2.164670 3.023735 2.677082 10 H 3.362578 4.294495 2.167910 2.450160 3.812334 11 C 2.528814 3.327573 2.903768 3.861070 1.682953 12 H 3.453084 4.242553 3.885332 4.896059 2.257330 13 H 2.816874 3.309639 3.332423 4.113700 2.262734 14 C 2.903875 3.861220 2.528915 3.327730 2.632855 15 H 3.332959 4.114373 2.817281 3.310125 3.391559 16 H 3.885242 4.896031 3.453123 4.242753 3.387818 6 7 8 9 10 6 H 0.000000 7 H 1.818836 0.000000 8 C 2.676910 3.812342 0.000000 9 H 2.188420 3.750616 1.116623 0.000000 10 H 3.750482 4.916084 1.111935 1.818833 0.000000 11 C 2.262800 2.301528 2.632922 2.904876 3.570464 12 H 2.489836 2.609547 3.388209 3.371318 4.291042 13 H 3.139460 2.533065 3.391292 3.875536 4.244151 14 C 2.904496 3.570459 1.682951 2.262794 2.301501 15 H 3.875409 4.244561 2.262710 3.139395 2.532785 16 H 3.370479 4.290658 2.257320 2.489582 2.609744 11 12 13 14 15 11 C 0.000000 12 H 1.113903 0.000000 13 H 1.113856 1.816132 0.000000 14 C 1.515683 2.194903 2.194702 0.000000 15 H 2.194708 2.977492 2.359367 1.113856 0.000000 16 H 2.194877 2.359833 2.977690 1.113905 1.816131 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6169986 4.3971064 2.6686937 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4729993129 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.177429852920E-01 A.U. after 10 cycles Convg = 0.7004D-08 -V/T = 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.16D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.10D-02 Max=1.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.74D-03 Max=1.93D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.36D-04 Max=1.40D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.96D-05 Max=3.82D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.27D-06 Max=2.57D-05 LinEq1: Iter= 6 NonCon= 43 RMS=6.84D-07 Max=2.81D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.22D-08 Max=3.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.34D-09 Max=3.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003976374 0.001291723 -0.002463243 2 1 -0.002072240 -0.001170870 0.003886308 3 6 0.003978310 -0.001287285 -0.002465980 4 1 -0.002071949 0.001172054 0.003885951 5 6 0.051074865 0.018534881 -0.024428358 6 1 -0.000357993 -0.000762110 -0.001059804 7 1 0.002458900 0.001133391 -0.001637981 8 6 0.051073201 -0.018544307 -0.024414893 9 1 -0.000358280 0.000760046 -0.001060332 10 1 0.002459336 -0.001133912 -0.001635850 11 6 -0.053705401 -0.010210497 0.025018418 12 1 -0.000767320 0.001638508 -0.000293286 13 1 -0.000606005 0.001767643 0.000983720 14 6 -0.053707876 0.010216175 0.024997661 15 1 -0.000605413 -0.001770068 0.000981848 16 1 -0.000768508 -0.001635372 -0.000294179 ------------------------------------------------------------------- Cartesian Forces: Max 0.053707876 RMS 0.017352703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.99324 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231955 -0.671633 -0.302567 2 1 0 -1.915301 -1.269751 -0.917779 3 6 0 -1.231939 0.671581 -0.302664 4 1 0 -1.915284 1.269611 -0.917966 5 6 0 -0.144608 -1.346770 0.439863 6 1 0 -0.167440 -1.096860 1.529817 7 1 0 -0.170355 -2.453901 0.324293 8 6 0 -0.144617 1.346853 0.439688 9 1 0 -0.167600 1.097253 1.529710 10 1 0 -0.170327 2.453957 0.323811 11 6 0 1.273830 -0.760788 -0.156930 12 1 0 2.087065 -1.174069 0.484809 13 1 0 1.388452 -1.172946 -1.187073 14 6 0 1.273928 0.760741 -0.156724 15 1 0 1.389010 1.173173 -1.186706 16 1 0 2.086993 1.173705 0.485439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096902 0.000000 3 C 1.343214 2.148051 0.000000 4 H 2.148041 2.539363 1.096903 0.000000 5 C 1.479640 2.232594 2.409850 3.438668 0.000000 6 H 2.161398 3.012579 2.760168 3.827112 1.118470 7 H 2.167125 2.447404 3.359863 4.295641 1.113445 8 C 2.409882 3.438700 1.479645 2.232588 2.693623 9 H 2.760262 3.827188 2.161391 3.012511 2.676106 10 H 3.359868 4.295635 2.167107 2.447357 3.802585 11 C 2.511596 3.317904 2.889947 3.856442 1.646664 12 H 3.447941 4.242092 3.878444 4.894706 2.238797 13 H 2.810729 3.316123 3.324291 4.117424 2.242188 14 C 2.890054 3.856589 2.511696 3.318058 2.609552 15 H 3.324825 4.118090 2.811138 3.316607 3.368652 16 H 3.878355 4.894676 3.447977 4.242283 3.366736 6 7 8 9 10 6 H 0.000000 7 H 1.815174 0.000000 8 C 2.675937 3.802593 0.000000 9 H 2.194113 3.750164 1.118471 0.000000 10 H 3.750035 4.907858 1.113448 1.815172 0.000000 11 C 2.243952 2.276813 2.609616 2.893923 3.556864 12 H 2.486121 2.599939 3.367119 3.366636 4.276015 13 H 3.131785 2.520902 3.368389 3.867301 4.226936 14 C 2.893552 3.556860 1.646665 2.243948 2.276788 15 H 3.867180 4.227339 2.242172 3.131727 2.520635 16 H 3.365808 4.275642 2.238785 2.485868 2.600127 11 12 13 14 15 11 C 0.000000 12 H 1.115340 0.000000 13 H 1.115440 1.811974 0.000000 14 C 1.521529 2.194595 2.194056 0.000000 15 H 2.194062 2.964926 2.346119 1.115440 0.000000 16 H 2.194569 2.347774 2.965135 1.115342 1.811974 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6469933 4.4558438 2.6897225 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7858378761 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.934357783149E-02 A.U. after 10 cycles Convg = 0.6054D-08 -V/T = 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.72D-01 Max=3.16D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.06D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.71D-03 Max=1.90D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.30D-04 Max=1.66D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.78D-05 Max=3.63D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.07D-06 Max=2.60D-05 LinEq1: Iter= 6 NonCon= 43 RMS=6.43D-07 Max=2.87D-06 LinEq1: Iter= 7 NonCon= 3 RMS=7.68D-08 Max=3.42D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.96D-09 Max=3.94D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004169308 0.000937743 -0.001947243 2 1 -0.001919510 -0.001096650 0.003824583 3 6 0.004171503 -0.000933627 -0.001949690 4 1 -0.001919179 0.001097807 0.003824258 5 6 0.043937390 0.015766842 -0.022203894 6 1 -0.000132703 -0.000730603 -0.001068810 7 1 0.002370751 0.000980034 -0.001659650 8 6 0.043936156 -0.015775459 -0.022192406 9 1 -0.000132888 0.000728615 -0.001069268 10 1 0.002371037 -0.000980546 -0.001657595 11 6 -0.046799857 -0.007534965 0.022215313 12 1 -0.000904758 0.001504474 -0.000093139 13 1 -0.000719511 0.001671832 0.000938323 14 6 -0.046802738 0.007540139 0.022196827 15 1 -0.000719248 -0.001674089 0.000936568 16 1 -0.000905752 -0.001501549 -0.000094177 ------------------------------------------------------------------- Cartesian Forces: Max 0.046802738 RMS 0.015099806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 3.24268 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230352 -0.671314 -0.303198 2 1 0 -1.923920 -1.274670 -0.900775 3 6 0 -1.230336 0.671264 -0.303296 4 1 0 -1.923902 1.274535 -0.900964 5 6 0 -0.129351 -1.341379 0.431879 6 1 0 -0.167690 -1.100166 1.525241 7 1 0 -0.159898 -2.449909 0.316682 8 6 0 -0.129361 1.341460 0.431709 9 1 0 -0.167851 1.100550 1.525133 10 1 0 -0.159869 2.449962 0.316209 11 6 0 1.257460 -0.763133 -0.149058 12 1 0 2.082965 -1.167682 0.484944 13 1 0 1.385130 -1.165697 -1.183165 14 6 0 1.257557 0.763088 -0.148858 15 1 0 1.385688 1.165914 -1.182805 16 1 0 2.082889 1.167330 0.485569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096437 0.000000 3 C 1.342578 2.150511 0.000000 4 H 2.150502 2.549204 1.096438 0.000000 5 C 1.483755 2.236268 2.409021 3.440914 0.000000 6 H 2.157859 3.000058 2.758755 3.822297 1.120309 7 H 2.166454 2.444415 3.357370 4.297191 1.114918 8 C 2.409051 3.440943 1.483759 2.236263 2.682840 9 H 2.758841 3.822365 2.157849 2.999988 2.675762 10 H 3.357374 4.297186 2.166438 2.444371 3.793229 11 C 2.494273 3.308765 2.875832 3.852079 1.610932 12 H 3.441747 4.241084 3.870530 4.892866 2.219759 13 H 2.803480 3.322864 3.315004 4.121172 2.221009 14 C 2.875938 3.852224 2.494372 3.308915 2.586417 15 H 3.315536 4.121831 2.803889 3.323344 3.345007 16 H 3.870443 4.892834 3.441779 4.241266 3.345222 6 7 8 9 10 6 H 0.000000 7 H 1.811762 0.000000 8 C 2.675597 3.793237 0.000000 9 H 2.200716 3.750490 1.120310 0.000000 10 H 3.750364 4.899871 1.114921 1.811760 0.000000 11 C 2.224392 2.251895 2.586479 2.882315 3.542496 12 H 2.480368 2.588987 3.345596 3.360511 4.259827 13 H 3.122660 2.507160 3.344747 3.857784 4.208104 14 C 2.881953 3.542493 1.610935 2.224391 2.251872 15 H 3.857670 4.208500 2.221001 3.122608 2.506905 16 H 3.359697 4.259464 2.219745 2.480117 2.589168 11 12 13 14 15 11 C 0.000000 12 H 1.116726 0.000000 13 H 1.117020 1.808194 0.000000 14 C 1.526221 2.193371 2.192322 0.000000 15 H 2.192327 2.951822 2.331611 1.117019 0.000000 16 H 2.193347 2.335012 2.952043 1.116728 1.808193 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6782488 4.5162484 2.7108279 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1135153941 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.225690547876E-02 A.U. after 10 cycles Convg = 0.5962D-08 -V/T = 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.71D-01 Max=3.15D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=1.65D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.68D-03 Max=1.88D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.25D-04 Max=1.37D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.62D-05 Max=3.44D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.90D-06 Max=2.66D-05 LinEq1: Iter= 6 NonCon= 41 RMS=6.09D-07 Max=2.70D-06 LinEq1: Iter= 7 NonCon= 3 RMS=7.19D-08 Max=3.20D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.61D-09 Max=2.83D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004005304 0.000621836 -0.001390164 2 1 -0.001730631 -0.000962877 0.003645593 3 6 0.004007624 -0.000618095 -0.001392397 4 1 -0.001730274 0.000963979 0.003645290 5 6 0.034347642 0.011827634 -0.018767883 6 1 0.000010453 -0.000731358 -0.000988341 7 1 0.002165779 0.000751269 -0.001643956 8 6 0.034347064 -0.011835292 -0.018759128 9 1 0.000010366 0.000729476 -0.000988745 10 1 0.002165953 -0.000751778 -0.001642028 11 6 -0.037161924 -0.004409367 0.018230331 12 1 -0.000920856 0.001305433 0.000099995 13 1 -0.000714768 0.001508656 0.000819574 14 6 -0.037165242 0.004413948 0.018214999 15 1 -0.000714822 -0.001510658 0.000818003 16 1 -0.000921668 -0.001302807 0.000098858 ------------------------------------------------------------------- Cartesian Forces: Max 0.037165242 RMS 0.011999172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 3.49210 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228434 -0.671041 -0.303717 2 1 0 -1.934173 -1.280190 -0.879985 3 6 0 -1.228416 0.670993 -0.303816 4 1 0 -1.934152 1.280061 -0.880176 5 6 0 -0.114683 -1.336573 0.423390 6 1 0 -0.167463 -1.104696 1.519994 7 1 0 -0.147796 -2.446281 0.306846 8 6 0 -0.114693 1.336650 0.423223 9 1 0 -0.167624 1.105069 1.519883 10 1 0 -0.147766 2.446331 0.306385 11 6 0 1.241454 -0.764577 -0.140990 12 1 0 2.077888 -1.160720 0.486249 13 1 0 1.381231 -1.157404 -1.178957 14 6 0 1.241549 0.764535 -0.140797 15 1 0 1.381788 1.157610 -1.178607 16 1 0 2.077807 1.160383 0.486866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096000 0.000000 3 C 1.342033 2.153411 0.000000 4 H 2.153403 2.560251 1.096001 0.000000 5 C 1.487299 2.238863 2.408225 3.443331 0.000000 6 H 2.153982 2.985291 2.757712 3.816946 1.122093 7 H 2.166113 2.441205 3.355301 4.299502 1.116302 8 C 2.408253 3.443358 1.487301 2.238857 2.673223 9 H 2.757789 3.817005 2.153969 2.985218 2.677072 10 H 3.355305 4.299498 2.166097 2.441165 3.784858 11 C 2.477009 3.300996 2.861404 3.848561 1.576329 12 H 3.434471 4.239988 3.861479 4.890910 2.200510 13 H 2.795164 3.331120 3.304416 4.125806 2.199403 14 C 2.861509 3.848702 2.477106 3.301140 2.563655 15 H 3.304944 4.126456 2.795572 3.331594 3.320658 16 H 3.861394 4.890875 3.434500 4.240158 3.323527 6 7 8 9 10 6 H 0.000000 7 H 1.808857 0.000000 8 C 2.676913 3.784866 0.000000 9 H 2.209765 3.752857 1.122094 0.000000 10 H 3.752736 4.892612 1.116305 1.808855 0.000000 11 C 2.204449 2.226814 2.563714 2.870466 3.527040 12 H 2.472523 2.576533 3.323890 3.353286 4.242253 13 H 3.112165 2.491333 3.320403 3.847269 4.187002 14 C 2.870116 3.527039 1.576333 2.204448 2.226793 15 H 3.847162 4.187389 2.199402 3.112120 2.491092 16 H 3.352488 4.241903 2.200494 2.472275 2.576705 11 12 13 14 15 11 C 0.000000 12 H 1.118025 0.000000 13 H 1.118583 1.805063 0.000000 14 C 1.529112 2.190720 2.188867 0.000000 15 H 2.188869 2.937849 2.315014 1.118582 0.000000 16 H 2.190699 2.321104 2.938082 1.118027 1.805063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7106371 4.5780592 2.7315634 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4536825049 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.309758261096E-02 A.U. after 10 cycles Convg = 0.5469D-08 -V/T = 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.14D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.58D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.67D-03 Max=1.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.23D-04 Max=1.76D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.49D-05 Max=3.28D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.77D-06 Max=2.40D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.83D-07 Max=2.37D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.78D-08 Max=2.83D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.28D-09 Max=2.86D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003310071 0.000319306 -0.000744460 2 1 -0.001482640 -0.000727980 0.003282910 3 6 0.003312309 -0.000316046 -0.000746555 4 1 -0.001482272 0.000728976 0.003282623 5 6 0.022388278 0.006689437 -0.014085499 6 1 0.000049221 -0.000779018 -0.000809037 7 1 0.001793771 0.000441995 -0.001573125 8 6 0.022388484 -0.006695893 -0.014080104 9 1 0.000049237 0.000777292 -0.000809402 10 1 0.001793871 -0.000442495 -0.001571401 11 6 -0.024716688 -0.001084181 0.013037021 12 1 -0.000787139 0.001013717 0.000271123 13 1 -0.000554054 0.001242643 0.000625787 14 6 -0.024720278 0.001088025 0.013025665 15 1 -0.000554400 -0.001244267 0.000624489 16 1 -0.000787771 -0.001011512 0.000269967 ------------------------------------------------------------------- Cartesian Forces: Max 0.024720278 RMS 0.008068953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24927 NET REACTION COORDINATE UP TO THIS POINT = 3.74137 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226202 -0.670815 -0.303900 2 1 0 -1.948518 -1.286420 -0.851527 3 6 0 -1.226183 0.670770 -0.304001 4 1 0 -1.948494 1.286300 -0.851720 5 6 0 -0.101440 -1.333462 0.413875 6 1 0 -0.167377 -1.112982 1.513773 7 1 0 -0.133006 -2.443850 0.291817 8 6 0 -0.101450 1.333534 0.413712 9 1 0 -0.167537 1.113339 1.513659 10 1 0 -0.132976 2.443895 0.291371 11 6 0 1.226751 -0.764385 -0.132584 12 1 0 2.071815 -1.152942 0.489847 13 1 0 1.377592 -1.147342 -1.174331 14 6 0 1.226843 0.764345 -0.132399 15 1 0 1.378145 1.147535 -1.173993 16 1 0 2.071728 1.152624 0.490454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095721 0.000000 3 C 1.341585 2.156883 0.000000 4 H 2.156876 2.572720 1.095722 0.000000 5 C 1.489762 2.239454 2.407766 3.446228 0.000000 6 H 2.149548 2.966005 2.758105 3.811101 1.123714 7 H 2.166474 2.437819 3.354235 4.303219 1.117523 8 C 2.407790 3.446251 1.489763 2.239447 2.666996 9 H 2.758169 3.811146 2.149531 2.965930 2.683417 10 H 3.354238 4.303215 2.166459 2.437784 3.779475 11 C 2.460708 3.297231 2.847093 3.847681 1.544849 12 H 3.426280 4.240304 3.851352 4.890050 2.182063 13 H 2.786480 3.344630 3.292818 4.133950 2.178205 14 C 2.847197 3.847818 2.460801 3.297367 2.542350 15 H 3.293339 4.134586 2.786882 3.345092 3.296337 16 H 3.851269 4.890013 3.426304 4.240458 3.302900 6 7 8 9 10 6 H 0.000000 7 H 1.807088 0.000000 8 C 2.683267 3.779482 0.000000 9 H 2.226321 3.761341 1.123716 0.000000 10 H 3.761227 4.887745 1.117526 1.807086 0.000000 11 C 2.185316 2.202195 2.542404 2.860070 3.510222 12 H 2.462519 2.562596 3.303247 3.346478 4.223474 13 H 3.100647 2.472333 3.296087 3.837107 4.162582 14 C 2.859736 3.510223 1.544854 2.185314 2.202176 15 H 3.837012 4.162958 2.178210 3.100608 2.472110 16 H 3.345705 4.223143 2.182045 2.462275 2.562759 11 12 13 14 15 11 C 0.000000 12 H 1.119165 0.000000 13 H 1.120110 1.803183 0.000000 14 C 1.528729 2.185671 2.182406 0.000000 15 H 2.182404 2.922625 2.294877 1.120109 0.000000 16 H 2.185654 2.305566 2.922872 1.119168 1.803182 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7426625 4.6390949 2.7498594 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7882989418 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.639342637422E-02 A.U. after 10 cycles Convg = 0.5368D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.14D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.56D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=1.81D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.22D-04 Max=1.87D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.41D-05 Max=3.15D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.70D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.67D-07 Max=2.62D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.52D-08 Max=2.70D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.06D-09 Max=2.54D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001736895 0.000000970 0.000096741 2 1 -0.001091395 -0.000300594 0.002598156 3 6 0.001738721 0.000001569 0.000094734 4 1 -0.001091057 0.000301399 0.002597882 5 6 0.009245967 0.000790170 -0.008504255 6 1 -0.000034937 -0.000889395 -0.000544793 7 1 0.001164298 0.000083686 -0.001407177 8 6 0.009246764 -0.000794971 -0.008502242 9 1 -0.000034808 0.000887931 -0.000545090 10 1 0.001164362 -0.000084113 -0.001405781 11 6 -0.010361935 0.001475902 0.007000268 12 1 -0.000478665 0.000589515 0.000383668 13 1 -0.000179710 0.000810975 0.000381440 14 6 -0.010365119 -0.001473086 0.006993293 15 1 -0.000180304 -0.000812033 0.000380548 16 1 -0.000479078 -0.000587926 0.000382609 ------------------------------------------------------------------- Cartesian Forces: Max 0.010365119 RMS 0.003730551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24808 NET REACTION COORDINATE UP TO THIS POINT = 3.98945 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225060 -0.670665 -0.302171 2 1 0 -1.971996 -1.290630 -0.811000 3 6 0 -1.225038 0.670623 -0.302276 4 1 0 -1.971965 1.290523 -0.811200 5 6 0 -0.093409 -1.336415 0.402259 6 1 0 -0.169740 -1.134316 1.506058 7 1 0 -0.117294 -2.445918 0.263094 8 6 0 -0.093417 1.336480 0.402097 9 1 0 -0.169896 1.134646 1.505937 10 1 0 -0.117263 2.445954 0.262674 11 6 0 1.218681 -0.761932 -0.124281 12 1 0 2.066052 -1.146040 0.499096 13 1 0 1.380355 -1.136595 -1.168731 14 6 0 1.218769 0.761896 -0.124105 15 1 0 1.380893 1.136773 -1.168407 16 1 0 2.065958 1.145747 0.499681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095982 0.000000 3 C 1.341288 2.159459 0.000000 4 H 2.159453 2.581153 1.095983 0.000000 5 C 1.489992 2.236779 2.409389 3.449965 0.000000 6 H 2.144380 2.939612 2.764332 3.807564 1.124742 7 H 2.167531 2.434807 3.355528 4.307540 1.118452 8 C 2.409407 3.449981 1.489991 2.236771 2.672895 9 H 2.764376 3.807588 2.144358 2.939536 2.707415 10 H 3.355529 4.307536 2.167518 2.434778 3.785018 11 C 2.451906 3.306286 2.838249 3.855470 1.526059 12 H 3.420442 4.247716 3.843661 4.894823 2.169998 13 H 2.784996 3.374901 3.287074 4.154128 2.163312 14 C 2.838351 3.855602 2.451992 3.306407 2.530173 15 H 3.287581 4.154743 2.785382 3.375336 3.279820 16 H 3.843582 4.894782 3.420458 4.247845 3.291426 6 7 8 9 10 6 H 0.000000 7 H 1.807764 0.000000 8 C 2.707285 3.785027 0.000000 9 H 2.268962 3.790496 1.124743 0.000000 10 H 3.790395 4.891871 1.118454 1.807761 0.000000 11 C 2.173566 2.184193 2.530219 2.860553 3.496428 12 H 2.452117 2.551937 3.291750 3.348839 4.210127 13 H 3.091488 2.451000 3.279574 3.836100 4.138410 14 C 2.860246 3.496435 1.526063 2.173561 2.184177 15 H 3.836023 4.138772 2.163321 3.091451 2.450800 16 H 3.348109 4.209824 2.169978 2.451881 2.552090 11 12 13 14 15 11 C 0.000000 12 H 1.119900 0.000000 13 H 1.121333 1.803307 0.000000 14 C 1.523827 2.178643 2.172929 0.000000 15 H 2.172922 2.908822 2.273368 1.121331 0.000000 16 H 2.178633 2.291787 2.909078 1.119902 1.803306 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7610144 4.6802876 2.7535208 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9770687988 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.789270805976E-02 A.U. after 10 cycles Convg = 0.5110D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.15D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.55D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=1.71D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.24D-04 Max=1.71D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.42D-05 Max=3.11D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.70D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.65D-07 Max=2.54D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.51D-08 Max=2.80D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.11D-09 Max=2.51D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000624880 -0.000263740 0.001175715 2 1 -0.000408244 0.000294252 0.001509139 3 6 -0.000623884 0.000265172 0.001174195 4 1 -0.000408062 -0.000293733 0.001508876 5 6 0.001013379 -0.002910099 -0.004430516 6 1 -0.000113767 -0.000974903 -0.000364385 7 1 0.000360144 -0.000064216 -0.001102312 8 6 0.001014165 0.002907341 -0.004429919 9 1 -0.000113573 0.000973879 -0.000364417 10 1 0.000360192 0.000064116 -0.001101422 11 6 -0.000394500 0.000964479 0.002600649 12 1 -0.000139091 0.000137213 0.000390956 13 1 0.000307150 0.000265186 0.000223536 14 6 -0.000396295 -0.000962932 0.002596734 15 1 0.000306470 -0.000265607 0.000223073 16 1 -0.000139207 -0.000136407 0.000390097 ------------------------------------------------------------------- Cartesian Forces: Max 0.004430516 RMS 0.001356651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23864 NET REACTION COORDINATE UP TO THIS POINT = 4.22809 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227583 -0.670511 -0.296899 2 1 0 -1.993687 -1.288083 -0.779320 3 6 0 -1.227558 0.670474 -0.297007 4 1 0 -1.993648 1.287987 -0.779526 5 6 0 -0.091690 -1.345160 0.390047 6 1 0 -0.172842 -1.167238 1.497919 7 1 0 -0.110581 -2.451892 0.225759 8 6 0 -0.091695 1.345219 0.389888 9 1 0 -0.172991 1.167542 1.497790 10 1 0 -0.110547 2.451918 0.225364 11 6 0 1.220049 -0.760754 -0.117942 12 1 0 2.062515 -1.143632 0.513428 13 1 0 1.395257 -1.131722 -1.162025 14 6 0 1.220132 0.760722 -0.117777 15 1 0 1.395771 1.131888 -1.161715 16 1 0 2.062418 1.143360 0.513982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095920 0.000000 3 C 1.340985 2.157666 0.000000 4 H 2.157661 2.576070 1.095921 0.000000 5 C 1.489059 2.233443 2.413507 3.452363 0.000000 6 H 2.140230 2.918201 2.776935 3.811853 1.124999 7 H 2.166606 2.431198 3.357095 4.306186 1.119019 8 C 2.413521 3.452375 1.489057 2.233435 2.690378 9 H 2.776961 3.811858 2.140207 2.918128 2.747249 10 H 3.357096 4.306183 2.166594 2.431175 3.800694 11 C 2.455824 3.323191 2.840996 3.868189 1.523234 12 H 3.421289 4.259676 3.843484 4.902751 2.167127 13 H 2.800079 3.414067 3.297776 4.181623 2.159975 14 C 2.841095 3.868317 2.455902 3.323297 2.532489 15 H 3.298263 4.182214 2.800443 3.414469 3.279676 16 H 3.843405 4.902707 3.421297 4.259784 3.293672 6 7 8 9 10 6 H 0.000000 7 H 1.809033 0.000000 8 C 2.747136 3.800703 0.000000 9 H 2.334780 3.836960 1.125001 0.000000 10 H 3.836870 4.903810 1.119021 1.809030 0.000000 11 C 2.171724 2.179141 2.532525 2.875670 3.494225 12 H 2.442663 2.552772 3.293973 3.362734 4.211076 13 H 3.087960 2.436460 3.279435 3.849758 4.127320 14 C 2.875392 3.494238 1.523237 2.171716 2.179127 15 H 3.849699 4.127670 2.159986 3.087921 2.436280 16 H 3.362051 4.210800 2.167107 2.442441 2.552920 11 12 13 14 15 11 C 0.000000 12 H 1.120256 0.000000 13 H 1.121795 1.803474 0.000000 14 C 1.521476 2.175912 2.168518 0.000000 15 H 2.168510 2.903213 2.263610 1.121794 0.000000 16 H 2.175906 2.286992 2.903465 1.120258 1.803472 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7545361 4.6840854 2.7367101 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9133467146 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.874205101857E-02 A.U. after 10 cycles Convg = 0.4677D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.16D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.55D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.67D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.26D-04 Max=1.64D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.47D-05 Max=3.14D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.73D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.69D-07 Max=2.60D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.59D-08 Max=2.77D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.21D-09 Max=2.95D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001094592 -0.000126379 0.001665963 2 1 -0.000229515 0.000238744 0.000742327 3 6 -0.001094125 0.000127187 0.001665455 4 1 -0.000229469 -0.000238432 0.000742161 5 6 0.000283690 -0.002618152 -0.003403608 6 1 -0.000034319 -0.000864315 -0.000360216 7 1 0.000097788 0.000061712 -0.000859119 8 6 0.000284341 0.002616511 -0.003402901 9 1 -0.000034143 0.000863681 -0.000360059 10 1 0.000097824 -0.000061584 -0.000858607 11 6 0.000681890 0.000071401 0.001649283 12 1 -0.000111203 0.000047002 0.000345609 13 1 0.000406515 0.000083844 0.000221377 14 6 0.000680566 -0.000070623 0.001646438 15 1 0.000405916 -0.000084074 0.000220971 16 1 -0.000111162 -0.000046522 0.000344926 ------------------------------------------------------------------- Cartesian Forces: Max 0.003403608 RMS 0.001086464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24683 NET REACTION COORDINATE UP TO THIS POINT = 4.47492 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231343 -0.670295 -0.290147 2 1 0 -2.010861 -1.284318 -0.755688 3 6 0 -1.231318 0.670261 -0.290254 4 1 0 -2.010818 1.284231 -0.755897 5 6 0 -0.090653 -1.354245 0.377474 6 1 0 -0.174138 -1.202715 1.489224 7 1 0 -0.107086 -2.457233 0.186795 8 6 0 -0.090655 1.354300 0.377319 9 1 0 -0.174279 1.203000 1.489091 10 1 0 -0.107050 2.457251 0.186420 11 6 0 1.222788 -0.760437 -0.112113 12 1 0 2.058447 -1.141840 0.529748 13 1 0 1.414127 -1.129262 -1.154372 14 6 0 1.222866 0.760407 -0.111958 15 1 0 1.414615 1.129416 -1.154075 16 1 0 2.058348 1.141587 0.530270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096084 0.000000 3 C 1.340556 2.155155 0.000000 4 H 2.155151 2.568549 1.096085 0.000000 5 C 1.488180 2.230728 2.417768 3.454435 0.000000 6 H 2.137128 2.901696 2.791453 3.820846 1.125130 7 H 2.164388 2.426595 3.357483 4.302490 1.119469 8 C 2.417781 3.454446 1.488178 2.230720 2.708545 9 H 2.791470 3.820840 2.137104 2.901628 2.789657 10 H 3.357484 4.302488 2.164378 2.426576 3.816317 11 C 2.462232 3.338432 2.846273 3.879604 1.522311 12 H 3.423055 4.269884 3.844304 4.908933 2.164933 13 H 2.820647 3.451599 3.314115 4.208797 2.159058 14 C 2.846367 3.879727 2.462303 3.338526 2.537051 15 H 3.314578 4.209360 2.820988 3.451971 3.283298 16 H 3.844226 4.908886 3.423056 4.269974 3.297079 6 7 8 9 10 6 H 0.000000 7 H 1.809595 0.000000 8 C 2.789556 3.816327 0.000000 9 H 2.405714 3.885588 1.125133 0.000000 10 H 3.885505 4.914485 1.119470 1.809591 0.000000 11 C 2.170551 2.176472 2.537082 2.893222 3.494440 12 H 2.430789 2.556836 3.297361 3.376934 4.214346 13 H 3.084895 2.424114 3.283066 3.866571 4.120046 14 C 2.892965 3.494458 1.522313 2.170543 2.176462 15 H 3.866523 4.120384 2.159069 3.084854 2.423951 16 H 3.376290 4.214094 2.164915 2.430583 2.556981 11 12 13 14 15 11 C 0.000000 12 H 1.120616 0.000000 13 H 1.122028 1.803210 0.000000 14 C 1.520844 2.174518 2.166577 0.000000 15 H 2.166570 2.899721 2.258678 1.122026 0.000000 16 H 2.174513 2.283427 2.899964 1.120618 1.803207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7438192 4.6810166 2.7170342 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8073430426 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.941173273017E-02 A.U. after 10 cycles Convg = 0.4422D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.17D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.62D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.68D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.28D-04 Max=1.59D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.51D-05 Max=3.16D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.74D-06 Max=2.52D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.72D-07 Max=2.63D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.63D-08 Max=2.70D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.25D-09 Max=3.15D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000853193 -0.000066723 0.001506569 2 1 -0.000185503 0.000134519 0.000469334 3 6 -0.000853110 0.000067327 0.001506747 4 1 -0.000185503 -0.000134332 0.000469322 5 6 0.000181205 -0.002029396 -0.002665256 6 1 -0.000002535 -0.000712679 -0.000353982 7 1 0.000058072 0.000129113 -0.000675503 8 6 0.000181638 0.002028403 -0.002664661 9 1 -0.000002381 0.000712299 -0.000353835 10 1 0.000058104 -0.000129000 -0.000675199 11 6 0.000584137 -0.000009132 0.001233814 12 1 -0.000119748 0.000046053 0.000270577 13 1 0.000337976 0.000056904 0.000215365 14 6 0.000583001 0.000009420 0.001231673 15 1 0.000337481 -0.000057083 0.000214965 16 1 -0.000119641 -0.000045691 0.000270069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665256 RMS 0.000859964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 4.72430 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235115 -0.670067 -0.283021 2 1 0 -2.026340 -1.280688 -0.733879 3 6 0 -1.235090 0.670035 -0.283126 4 1 0 -2.026296 1.280609 -0.734086 5 6 0 -0.089687 -1.363218 0.364822 6 1 0 -0.174894 -1.239488 1.479975 7 1 0 -0.103983 -2.461659 0.147025 8 6 0 -0.089687 1.363268 0.364669 9 1 0 -0.175026 1.239759 1.479839 10 1 0 -0.103944 2.461670 0.146664 11 6 0 1.225466 -0.760181 -0.106375 12 1 0 2.053854 -1.139933 0.546396 13 1 0 1.433403 -1.127194 -1.146283 14 6 0 1.225539 0.760153 -0.106230 15 1 0 1.433864 1.127336 -1.145998 16 1 0 2.053753 1.139696 0.546886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096435 0.000000 3 C 1.340102 2.152807 0.000000 4 H 2.152804 2.561298 1.096436 0.000000 5 C 1.487334 2.228134 2.421963 3.456570 0.000000 6 H 2.134587 2.886296 2.806924 3.831533 1.125227 7 H 2.161990 2.422012 3.357372 4.298397 1.119917 8 C 2.421974 3.456579 1.487332 2.228127 2.726486 9 H 2.806938 3.831523 2.134565 2.886231 2.833026 10 H 3.357373 4.298396 2.161982 2.421995 3.831131 11 C 2.468559 3.352452 2.851508 3.890091 1.521614 12 H 3.424328 4.278657 3.844639 4.913887 2.162774 13 H 2.841685 3.487615 3.331055 4.235203 2.158459 14 C 2.851596 3.890205 2.468624 3.352537 2.541734 15 H 3.331492 4.235734 2.842004 3.487961 3.287346 16 H 3.844560 4.913836 3.424323 4.278732 3.300312 6 7 8 9 10 6 H 0.000000 7 H 1.809831 0.000000 8 C 2.832932 3.831141 0.000000 9 H 2.479247 3.934710 1.125229 0.000000 10 H 3.934631 4.923330 1.119918 1.809827 0.000000 11 C 2.169620 2.174092 2.541761 2.911566 3.494523 12 H 2.418429 2.561781 3.300577 3.391483 4.217514 13 H 3.081632 2.411845 3.287124 3.884074 4.112797 14 C 2.911326 3.494545 1.521615 2.169612 2.174084 15 H 3.884030 4.113122 2.158469 3.081589 2.411696 16 H 3.390876 4.217283 2.162759 2.418237 2.561923 11 12 13 14 15 11 C 0.000000 12 H 1.120959 0.000000 13 H 1.122205 1.802854 0.000000 14 C 1.520334 2.173098 2.164948 0.000000 15 H 2.164940 2.896394 2.254531 1.122204 0.000000 16 H 2.173095 2.279629 2.896627 1.120960 1.802851 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322757 4.6779162 2.6978234 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7000404044 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.993651431480E-02 A.U. after 10 cycles Convg = 0.4307D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.71D-01 Max=3.18D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.68D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.70D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.30D-04 Max=1.54D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.55D-05 Max=3.17D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.75D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.73D-07 Max=2.65D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.66D-08 Max=2.63D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.27D-09 Max=3.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000598553 -0.000068920 0.001199100 2 1 -0.000119215 0.000100085 0.000351185 3 6 -0.000598693 0.000069403 0.001199581 4 1 -0.000119234 -0.000099974 0.000351268 5 6 0.000124822 -0.001564596 -0.002020427 6 1 0.000005674 -0.000571114 -0.000346586 7 1 0.000041354 0.000176350 -0.000509800 8 6 0.000125076 0.001563986 -0.002020003 9 1 0.000005810 0.000570881 -0.000346473 10 1 0.000041374 -0.000176265 -0.000509616 11 6 0.000406314 -0.000032554 0.000941272 12 1 -0.000109826 0.000039762 0.000195098 13 1 0.000249883 0.000047507 0.000190677 14 6 0.000405399 0.000032577 0.000939672 15 1 0.000249507 -0.000047640 0.000190311 16 1 -0.000109695 -0.000039488 0.000194744 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020427 RMS 0.000659373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 4.97377 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238609 -0.669840 -0.275790 2 1 0 -2.040786 -1.277149 -0.712477 3 6 0 -1.238585 0.669812 -0.275892 4 1 0 -2.040744 1.277077 -0.712676 5 6 0 -0.088754 -1.372148 0.352197 6 1 0 -0.175566 -1.277296 1.470128 7 1 0 -0.101011 -2.465237 0.106815 8 6 0 -0.088752 1.372195 0.352047 9 1 0 -0.175689 1.277558 1.469989 10 1 0 -0.100969 2.465241 0.106465 11 6 0 1.227885 -0.759950 -0.100643 12 1 0 2.048974 -1.138052 0.562759 13 1 0 1.452158 -1.125130 -1.137989 14 6 0 1.227952 0.759923 -0.100507 15 1 0 1.452593 1.125259 -1.137718 16 1 0 2.048872 1.137830 0.563218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096817 0.000000 3 C 1.339652 2.150532 0.000000 4 H 2.150530 2.554226 1.096818 0.000000 5 C 1.486530 2.225531 2.426151 3.458701 0.000000 6 H 2.132438 2.871030 2.823088 3.842960 1.125301 7 H 2.159622 2.417751 3.356944 4.294071 1.120360 8 C 2.426161 3.458710 1.486528 2.225523 2.744343 9 H 2.823101 3.842951 2.132417 2.870968 2.877144 10 H 3.356945 4.294071 2.159614 2.417737 3.845268 11 C 2.474346 3.365420 2.856292 3.899743 1.520983 12 H 3.424994 4.286223 3.844444 4.917863 2.160791 13 H 2.861976 3.522050 3.347407 4.260500 2.157796 14 C 2.856373 3.899849 2.474406 3.365497 2.546444 15 H 3.347816 4.260997 2.862275 3.522373 3.291297 16 H 3.844364 4.917807 3.424984 4.286286 3.303628 6 7 8 9 10 6 H 0.000000 7 H 1.809803 0.000000 8 C 2.877055 3.845280 0.000000 9 H 2.554854 3.984010 1.125303 0.000000 10 H 3.983933 4.930478 1.120361 1.809799 0.000000 11 C 2.169019 2.171867 2.546469 2.930587 3.494367 12 H 2.406509 2.567438 3.303879 3.406958 4.220685 13 H 3.078135 2.399533 3.291086 3.901839 4.105075 14 C 2.930361 3.494393 1.520984 2.169012 2.171861 15 H 3.901798 4.105388 2.157805 3.078089 2.399395 16 H 3.406382 4.220473 2.160777 2.406331 2.567578 11 12 13 14 15 11 C 0.000000 12 H 1.121271 0.000000 13 H 1.122383 1.802470 0.000000 14 C 1.519872 2.171706 2.163345 0.000000 15 H 2.163338 2.893072 2.250389 1.122382 0.000000 16 H 2.171704 2.275882 2.893296 1.121273 1.802467 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7198067 4.6759106 2.6794106 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5956973654 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.103343985264E-01 A.U. after 10 cycles Convg = 0.4658D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.71D-01 Max=3.20D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.71D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.31D-04 Max=1.49D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.60D-05 Max=3.19D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.76D-06 Max=2.48D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.75D-07 Max=2.67D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.68D-08 Max=2.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.28D-09 Max=3.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391547 -0.000079303 0.000910152 2 1 -0.000060071 0.000081354 0.000266572 3 6 -0.000391753 0.000079677 0.000910676 4 1 -0.000060083 -0.000081297 0.000266688 5 6 0.000078437 -0.001182263 -0.001469665 6 1 0.000010461 -0.000441500 -0.000338265 7 1 0.000028436 0.000210019 -0.000363707 8 6 0.000078565 0.001181893 -0.001469389 9 1 0.000010573 0.000441350 -0.000338183 10 1 0.000028444 -0.000209956 -0.000363591 11 6 0.000255886 -0.000049081 0.000700643 12 1 -0.000094654 0.000031973 0.000132536 13 1 0.000173442 0.000040001 0.000162022 14 6 0.000255208 0.000048992 0.000699497 15 1 0.000173176 -0.000040089 0.000161706 16 1 -0.000094520 -0.000031770 0.000132309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469665 RMS 0.000490005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.22324 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241797 -0.669618 -0.268485 2 1 0 -2.054346 -1.273669 -0.691263 3 6 0 -1.241775 0.669593 -0.268582 4 1 0 -2.054307 1.273604 -0.691452 5 6 0 -0.087851 -1.381047 0.339600 6 1 0 -0.176200 -1.315975 1.459599 7 1 0 -0.098158 -2.467957 0.066271 8 6 0 -0.087848 1.381091 0.339452 9 1 0 -0.176314 1.316229 1.459457 10 1 0 -0.098113 2.467954 0.065930 11 6 0 1.230032 -0.759745 -0.094897 12 1 0 2.043852 -1.136226 0.578789 13 1 0 1.470306 -1.123017 -1.129533 14 6 0 1.230094 0.759718 -0.094770 15 1 0 1.470716 1.123133 -1.129275 16 1 0 2.043749 1.136017 0.579218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097203 0.000000 3 C 1.339211 2.148301 0.000000 4 H 2.148298 2.547272 1.097204 0.000000 5 C 1.485762 2.222906 2.430339 3.460807 0.000000 6 H 2.130622 2.855772 2.839813 3.854896 1.125361 7 H 2.157312 2.413888 3.356219 4.289515 1.120798 8 C 2.430349 3.460815 1.485761 2.222899 2.762138 9 H 2.839829 3.854890 2.130602 2.855711 2.921849 10 H 3.356219 4.289514 2.157305 2.413875 3.858731 11 C 2.479556 3.377412 2.860595 3.908615 1.520401 12 H 3.425067 4.292685 3.843743 4.920944 2.159006 13 H 2.881403 3.554990 3.363045 4.284694 2.157031 14 C 2.860669 3.908710 2.479611 3.377484 2.551182 15 H 3.363427 4.285157 2.881684 3.555294 3.295093 16 H 3.843662 4.920883 3.425053 4.292737 3.307075 6 7 8 9 10 6 H 0.000000 7 H 1.809562 0.000000 8 C 2.921763 3.858744 0.000000 9 H 2.632204 4.033254 1.125363 0.000000 10 H 4.033178 4.935911 1.120799 1.809559 0.000000 11 C 2.168718 2.169805 2.551205 2.950169 3.493977 12 H 2.395154 2.573789 3.307311 3.423338 4.223879 13 H 3.074381 2.387235 3.294893 3.919713 4.096846 14 C 2.949953 3.494005 1.520403 2.168711 2.169799 15 H 3.919674 4.097148 2.157040 3.074333 2.387108 16 H 3.422792 4.223684 2.158993 2.394989 2.573926 11 12 13 14 15 11 C 0.000000 12 H 1.121558 0.000000 13 H 1.122573 1.802081 0.000000 14 C 1.519463 2.170365 2.161742 0.000000 15 H 2.161734 2.889752 2.246149 1.122573 0.000000 16 H 2.170364 2.272243 2.889966 1.121559 1.802077 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064510 4.6750983 2.6617928 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4947393949 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.106240038706E-01 A.U. after 10 cycles Convg = 0.4412D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.72D-01 Max=3.22D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.72D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.33D-04 Max=1.44D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.64D-05 Max=3.20D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.77D-06 Max=2.46D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.76D-07 Max=2.69D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.49D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.30D-09 Max=3.50D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000235010 -0.000089383 0.000659059 2 1 -0.000013479 0.000066792 0.000197248 3 6 -0.000235187 0.000089651 0.000659475 4 1 -0.000013470 -0.000066773 0.000197352 5 6 0.000040733 -0.000855176 -0.001005186 6 1 0.000014686 -0.000322508 -0.000329938 7 1 0.000017824 0.000235245 -0.000235531 8 6 0.000040775 0.000854957 -0.001005031 9 1 0.000014772 0.000322404 -0.000329879 10 1 0.000017820 -0.000235195 -0.000235452 11 6 0.000143895 -0.000061665 0.000496604 12 1 -0.000080045 0.000025349 0.000081866 13 1 0.000111665 0.000033073 0.000136035 14 6 0.000143442 0.000061551 0.000495858 15 1 0.000111496 -0.000033117 0.000135776 16 1 -0.000079916 -0.000025205 0.000081744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005186 RMS 0.000349111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.47271 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244733 -0.669402 -0.261104 2 1 0 -2.067155 -1.270264 -0.670108 3 6 0 -1.244713 0.669379 -0.261196 4 1 0 -2.067119 1.270205 -0.670286 5 6 0 -0.086973 -1.389845 0.326997 6 1 0 -0.176774 -1.355229 1.448289 7 1 0 -0.095431 -2.469745 0.025510 8 6 0 -0.086968 1.389887 0.326852 9 1 0 -0.176880 1.355478 1.448144 10 1 0 -0.095384 2.469735 0.025175 11 6 0 1.231955 -0.759566 -0.089130 12 1 0 2.038477 -1.134448 0.594589 13 1 0 1.487981 -1.120879 -1.120887 14 6 0 1.232012 0.759539 -0.089012 15 1 0 1.488368 1.120983 -1.120640 16 1 0 2.038373 1.134251 0.594993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097587 0.000000 3 C 1.338781 2.146121 0.000000 4 H 2.146119 2.540469 1.097588 0.000000 5 C 1.485029 2.220279 2.434489 3.462863 0.000000 6 H 2.129065 2.840487 2.856899 3.867127 1.125415 7 H 2.155058 2.410463 3.355167 4.284730 1.121226 8 C 2.434499 3.462871 1.485027 2.220272 2.779733 9 H 2.856918 3.867125 2.129047 2.840426 2.966792 10 H 3.355166 4.284728 2.155051 2.410452 3.871373 11 C 2.484288 3.388580 2.864502 3.916836 1.519863 12 H 3.424609 4.298153 3.842590 4.923230 2.157399 13 H 2.900135 3.586713 3.378122 4.308023 2.156198 14 C 2.864569 3.916922 2.484339 3.388647 2.555902 15 H 3.378480 4.308456 2.900401 3.587001 3.298729 16 H 3.842506 4.923163 3.424591 4.298196 3.310586 6 7 8 9 10 6 H 0.000000 7 H 1.809160 0.000000 8 C 2.966707 3.871387 0.000000 9 H 2.710707 4.082015 1.125417 0.000000 10 H 4.081939 4.939480 1.121227 1.809157 0.000000 11 C 2.168638 2.167904 2.555924 2.970091 3.493319 12 H 2.384300 2.580782 3.310811 3.440363 4.227024 13 H 3.070342 2.375050 3.298539 3.937515 4.088155 14 C 2.969885 3.493350 1.519865 2.168632 2.167900 15 H 3.937477 4.088448 2.156207 3.070292 2.374931 16 H 3.439841 4.226845 2.157389 2.384147 2.580917 11 12 13 14 15 11 C 0.000000 12 H 1.121823 0.000000 13 H 1.122773 1.801691 0.000000 14 C 1.519105 2.169074 2.160153 0.000000 15 H 2.160145 2.886451 2.241862 1.122773 0.000000 16 H 2.169073 2.268699 2.886657 1.121825 1.801688 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925576 4.6752146 2.6449319 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3973676207 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.108214283845E-01 A.U. after 10 cycles Convg = 0.4633D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.72D-01 Max=3.24D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.78D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.73D-03 Max=1.69D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.35D-04 Max=1.39D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.68D-05 Max=3.21D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.78D-06 Max=2.44D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.77D-07 Max=2.71D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.32D-09 Max=3.58D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119898 -0.000098234 0.000441853 2 1 0.000022774 0.000054893 0.000139683 3 6 -0.000120004 0.000098404 0.000442085 4 1 0.000022797 -0.000054898 0.000139756 5 6 0.000010424 -0.000574255 -0.000614527 6 1 0.000018303 -0.000213871 -0.000319776 7 1 0.000009146 0.000252505 -0.000123705 8 6 0.000010405 0.000574141 -0.000614468 9 1 0.000018363 0.000213794 -0.000319734 10 1 0.000009132 -0.000252464 -0.000123651 11 6 0.000064502 -0.000071078 0.000322466 12 1 -0.000067130 0.000020078 0.000040269 13 1 0.000062021 0.000026865 0.000113815 14 6 0.000064249 0.000070977 0.000322079 15 1 0.000061934 -0.000026872 0.000113622 16 1 -0.000067019 -0.000019985 0.000040233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614527 RMS 0.000234019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 5.72219 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247488 -0.669192 -0.253642 2 1 0 -2.079355 -1.266967 -0.648857 3 6 0 -1.247470 0.669171 -0.253730 4 1 0 -2.079323 1.266913 -0.649027 5 6 0 -0.086112 -1.398453 0.314347 6 1 0 -0.177266 -1.394728 1.436113 7 1 0 -0.092834 -2.470520 -0.015358 8 6 0 -0.086106 1.398493 0.314202 9 1 0 -0.177365 1.394975 1.435962 10 1 0 -0.092785 2.470504 -0.015690 11 6 0 1.233715 -0.759408 -0.083336 12 1 0 2.032826 -1.132711 0.610286 13 1 0 1.505361 -1.118754 -1.112002 14 6 0 1.233768 0.759381 -0.083222 15 1 0 1.505733 1.118851 -1.111761 16 1 0 2.032720 1.132523 0.610673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097967 0.000000 3 C 1.338363 2.144012 0.000000 4 H 2.144010 2.533880 1.097968 0.000000 5 C 1.484327 2.217672 2.438551 3.464845 0.000000 6 H 2.127686 2.825131 2.874123 3.879427 1.125469 7 H 2.152856 2.407515 3.353754 4.279729 1.121641 8 C 2.438561 3.464853 1.484326 2.217665 2.796946 9 H 2.874145 3.879430 2.127669 2.825071 3.011575 10 H 3.353752 4.279726 2.152850 2.407505 3.883014 11 C 2.488677 3.399097 2.868126 3.924564 1.519366 12 H 3.423695 4.302732 3.841047 4.924818 2.155945 13 H 2.918402 3.617549 3.392843 4.330787 2.155340 14 C 2.868188 3.924642 2.488725 3.399161 2.560545 15 H 3.393184 4.331197 2.918657 3.617827 3.302208 16 H 3.840961 4.924746 3.423672 4.302766 3.314075 6 7 8 9 10 6 H 0.000000 7 H 1.808653 0.000000 8 C 3.011490 3.883030 0.000000 9 H 2.789702 4.129834 1.125471 0.000000 10 H 4.129756 4.941024 1.121642 1.808649 0.000000 11 C 2.168691 2.166162 2.560567 2.990113 3.492350 12 H 2.373846 2.588357 3.314292 3.457727 4.230038 13 H 3.065988 2.363076 3.302024 3.955063 4.079062 14 C 2.989913 3.492383 1.519368 2.168686 2.166159 15 H 3.955025 4.079351 2.155348 3.065935 2.362964 16 H 3.457221 4.229871 2.155936 2.373701 2.588492 11 12 13 14 15 11 C 0.000000 12 H 1.122072 0.000000 13 H 1.122977 1.801303 0.000000 14 C 1.518789 2.167824 2.158598 0.000000 15 H 2.158590 2.883194 2.237605 1.122976 0.000000 16 H 2.167823 2.265234 2.883395 1.122073 1.801299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785602 4.6758937 2.6287858 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3037313584 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.109402231374E-01 A.U. after 10 cycles Convg = 0.4824D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.73D-01 Max=3.26D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.03D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.74D-03 Max=1.69D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.37D-04 Max=1.34D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.73D-05 Max=3.22D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.79D-06 Max=2.43D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.78D-07 Max=2.73D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.39D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.33D-09 Max=3.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033971 -0.000106017 0.000252679 2 1 0.000051807 0.000045476 0.000091111 3 6 -0.000034006 0.000106098 0.000252736 4 1 0.000051833 -0.000045491 0.000091151 5 6 -0.000014244 -0.000337158 -0.000283271 6 1 0.000021170 -0.000116296 -0.000306554 7 1 0.000002101 0.000262303 -0.000026505 8 6 -0.000014291 0.000337137 -0.000283301 9 1 0.000021208 0.000116243 -0.000306554 10 1 0.000002085 -0.000262291 -0.000026464 11 6 0.000007777 -0.000078158 0.000172477 12 1 -0.000055858 0.000015956 0.000005149 13 1 0.000021259 0.000021561 0.000094930 14 6 0.000007689 0.000078101 0.000172416 15 1 0.000021235 -0.000021546 0.000094832 16 1 -0.000055794 -0.000015916 0.000005169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337158 RMS 0.000145790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 5.97168 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250121 -0.668989 -0.246091 2 1 0 -2.091049 -1.263805 -0.627386 3 6 0 -1.250103 0.668967 -0.246180 4 1 0 -2.091018 1.263750 -0.627557 5 6 0 -0.085263 -1.406799 0.301615 6 1 0 -0.177650 -1.434197 1.423013 7 1 0 -0.090370 -2.470228 -0.056247 8 6 0 -0.085258 1.406839 0.301465 9 1 0 -0.177754 1.434457 1.422852 10 1 0 -0.090318 2.470203 -0.056594 11 6 0 1.235360 -0.759267 -0.077512 12 1 0 2.026875 -1.131016 0.625963 13 1 0 1.522576 -1.116668 -1.102843 14 6 0 1.235414 0.759241 -0.077389 15 1 0 1.522967 1.116775 -1.102579 16 1 0 2.026755 1.130819 0.626375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098341 0.000000 3 C 1.337956 2.141989 0.000000 4 H 2.141986 2.527555 1.098342 0.000000 5 C 1.483657 2.215100 2.442485 3.466734 0.000000 6 H 2.126416 2.809674 2.891308 3.891624 1.125532 7 H 2.150703 2.405072 3.351954 4.274527 1.122039 8 C 2.442496 3.466742 1.483656 2.215092 2.813638 9 H 2.891336 3.891631 2.126399 2.809608 3.055890 10 H 3.351951 4.274522 2.150696 2.405063 3.893518 11 C 2.492826 3.409093 2.871555 3.931913 1.518907 12 H 3.422375 4.306485 3.839161 4.925775 2.154620 13 H 2.936373 3.647738 3.407362 4.353200 2.154489 14 C 2.871617 3.931992 2.492876 3.409159 2.565065 15 H 3.407717 4.353628 2.936642 3.648031 3.305539 16 H 3.839064 4.925692 3.422346 4.306515 3.317468 6 7 8 9 10 6 H 0.000000 7 H 1.808089 0.000000 8 C 3.055797 3.893537 0.000000 9 H 2.868654 4.176354 1.125534 0.000000 10 H 4.176267 4.940431 1.122041 1.808086 0.000000 11 C 2.168803 2.164578 2.565087 3.010052 3.491037 12 H 2.363713 2.596464 3.317697 3.475209 4.232868 13 H 3.061298 2.351400 3.305344 3.972216 4.069608 14 C 3.009839 3.491077 1.518910 2.168798 2.164577 15 H 3.972175 4.069921 2.154498 3.061238 2.351285 16 H 3.474672 4.232697 2.154611 2.363563 2.596612 11 12 13 14 15 11 C 0.000000 12 H 1.122306 0.000000 13 H 1.123179 1.800915 0.000000 14 C 1.518508 2.166607 2.157093 0.000000 15 H 2.157085 2.879991 2.233443 1.123180 0.000000 16 H 2.166607 2.261835 2.880206 1.122307 1.800911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768488 4.6647933 2.6133240 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2139428512 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = -0.109916719042E-01 A.U. after 10 cycles Convg = 0.4383D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.29D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.03D-02 Max=1.82D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=1.70D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.38D-04 Max=1.28D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.77D-05 Max=3.23D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.80D-06 Max=2.41D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.78D-07 Max=2.74D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.32D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.34D-09 Max=3.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032336 -0.000112864 0.000086458 2 1 0.000075558 0.000038173 0.000049180 3 6 0.000032369 0.000112886 0.000086441 4 1 0.000075563 -0.000038173 0.000049178 5 6 -0.000034721 -0.000141065 0.000001301 6 1 0.000023286 -0.000030085 -0.000290337 7 1 -0.000003574 0.000265831 0.000058056 8 6 -0.000034678 0.000141199 0.000001237 9 1 0.000023327 0.000030055 -0.000290584 10 1 -0.000003576 -0.000266036 0.000058142 11 6 -0.000034049 -0.000083478 0.000041978 12 1 -0.000045760 0.000012699 -0.000025204 13 1 -0.000013081 0.000017147 0.000078486 14 6 -0.000033984 0.000083649 0.000042238 15 1 -0.000013105 -0.000017174 0.000078695 16 1 -0.000045910 -0.000012763 -0.000025265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290584 RMS 0.000098181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24953 NET REACTION COORDINATE UP TO THIS POINT = 6.22121 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000843 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.111655 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.12265 -6.22121 2 -0.12260 -5.97168 3 -0.12248 -5.72219 4 -0.12228 -5.47271 5 -0.12199 -5.22324 6 -0.12159 -4.97377 7 -0.12107 -4.72430 8 -0.12039 -4.47492 9 -0.11953 -4.22809 10 -0.11805 -3.98945 11 -0.11475 -3.74137 12 -0.10940 -3.49210 13 -0.10231 -3.24268 14 -0.09391 -2.99324 15 -0.08460 -2.74378 16 -0.07473 -2.49433 17 -0.06461 -2.24488 18 -0.05446 -1.99544 19 -0.04450 -1.74600 20 -0.03491 -1.49658 21 -0.02585 -1.24716 22 -0.01756 -0.99774 23 -0.01036 -0.74833 24 -0.00471 -0.49891 25 -0.00115 -0.24949 26 0.00000 0.00000 -------------------------------------------------------------------------- Total number of points: 25 Total number of gradient calculations: 26 Total number of Hessian calculations: 26 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250121 -0.668989 -0.246091 2 1 0 -2.091049 -1.263805 -0.627386 3 6 0 -1.250103 0.668967 -0.246180 4 1 0 -2.091018 1.263750 -0.627557 5 6 0 -0.085263 -1.406799 0.301615 6 1 0 -0.177650 -1.434197 1.423013 7 1 0 -0.090370 -2.470228 -0.056247 8 6 0 -0.085258 1.406839 0.301465 9 1 0 -0.177754 1.434457 1.422852 10 1 0 -0.090318 2.470203 -0.056594 11 6 0 1.235360 -0.759267 -0.077512 12 1 0 2.026875 -1.131016 0.625963 13 1 0 1.522576 -1.116668 -1.102843 14 6 0 1.235414 0.759241 -0.077389 15 1 0 1.522967 1.116775 -1.102579 16 1 0 2.026755 1.130819 0.626375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098341 0.000000 3 C 1.337956 2.141989 0.000000 4 H 2.141986 2.527555 1.098342 0.000000 5 C 1.483657 2.215100 2.442485 3.466734 0.000000 6 H 2.126416 2.809674 2.891308 3.891624 1.125532 7 H 2.150703 2.405072 3.351954 4.274527 1.122039 8 C 2.442496 3.466742 1.483656 2.215092 2.813638 9 H 2.891336 3.891631 2.126399 2.809608 3.055890 10 H 3.351951 4.274522 2.150696 2.405063 3.893518 11 C 2.492826 3.409093 2.871555 3.931913 1.518907 12 H 3.422375 4.306485 3.839161 4.925775 2.154620 13 H 2.936373 3.647738 3.407362 4.353200 2.154489 14 C 2.871617 3.931992 2.492876 3.409159 2.565065 15 H 3.407717 4.353628 2.936642 3.648031 3.305539 16 H 3.839064 4.925692 3.422346 4.306515 3.317468 6 7 8 9 10 6 H 0.000000 7 H 1.808089 0.000000 8 C 3.055797 3.893537 0.000000 9 H 2.868654 4.176354 1.125534 0.000000 10 H 4.176267 4.940431 1.122041 1.808086 0.000000 11 C 2.168803 2.164578 2.565087 3.010052 3.491037 12 H 2.363713 2.596464 3.317697 3.475209 4.232868 13 H 3.061298 2.351400 3.305344 3.972216 4.069608 14 C 3.009839 3.491077 1.518910 2.168798 2.164577 15 H 3.972175 4.069921 2.154498 3.061238 2.351285 16 H 3.474672 4.232697 2.154611 2.363563 2.596612 11 12 13 14 15 11 C 0.000000 12 H 1.122306 0.000000 13 H 1.123179 1.800915 0.000000 14 C 1.518508 2.166607 2.157093 0.000000 15 H 2.157085 2.879991 2.233443 1.123180 0.000000 16 H 2.166607 2.261835 2.880206 1.122307 1.800911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768488 4.6647933 2.6133240 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.42144 -1.15782 -1.15350 -0.88313 -0.83611 Alpha occ. eigenvalues -- -0.64910 -0.62438 -0.60059 -0.53205 -0.50180 Alpha occ. eigenvalues -- -0.50072 -0.47877 -0.47295 -0.42308 -0.42023 Alpha occ. eigenvalues -- -0.39661 -0.35164 Alpha virt. eigenvalues -- 0.04862 0.13675 0.14331 0.14439 0.15820 Alpha virt. eigenvalues -- 0.15968 0.16479 0.16617 0.17336 0.17788 Alpha virt. eigenvalues -- 0.18067 0.18472 0.18956 0.19431 0.19504 Alpha virt. eigenvalues -- 0.21304 0.22242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167292 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.875937 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167290 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.875939 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129435 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913163 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.917461 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.129434 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913164 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.917461 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149958 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.924554 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.922199 0.000000 0.000000 0.000000 14 C 0.000000 4.149957 0.000000 0.000000 15 H 0.000000 0.000000 0.922200 0.000000 16 H 0.000000 0.000000 0.000000 0.924556 Mulliken atomic charges: 1 1 C -0.167292 2 H 0.124063 3 C -0.167290 4 H 0.124061 5 C -0.129435 6 H 0.086837 7 H 0.082539 8 C -0.129434 9 H 0.086836 10 H 0.082539 11 C -0.149958 12 H 0.075446 13 H 0.077801 14 C -0.149957 15 H 0.077800 16 H 0.075444 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043230 3 C -0.043229 5 C 0.039942 8 C 0.039940 11 C 0.003290 14 C 0.003286 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129252 2 H 0.097314 3 C -0.129243 4 H 0.097312 5 C -0.015030 6 H 0.020130 7 H 0.024776 8 C -0.015033 9 H 0.020127 10 H 0.024775 11 C -0.023388 12 H 0.011028 13 H 0.014424 14 C -0.023385 15 H 0.014423 16 H 0.011023 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.031938 2 H 0.000000 3 C -0.031930 4 H 0.000000 5 C 0.029876 6 H 0.000000 7 H 0.000000 8 C 0.029869 9 H 0.000000 10 H 0.000000 11 C 0.002064 12 H 0.000000 13 H 0.000000 14 C 0.002061 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2041 Y= 0.0000 Z= 0.1330 Tot= 0.2436 N-N= 1.452139428512D+02 E-N=-2.460015988033D+02 KE=-2.164044713530D+01 Exact polarizability: 43.672 0.000 63.455 4.367 -0.002 37.293 Approx polarizability: 26.955 0.000 43.767 2.905 -0.001 24.595 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032336 -0.000112864 0.000086458 2 1 0.000075558 0.000038173 0.000049180 3 6 0.000032369 0.000112886 0.000086441 4 1 0.000075563 -0.000038173 0.000049178 5 6 -0.000034721 -0.000141065 0.000001301 6 1 0.000023286 -0.000030085 -0.000290337 7 1 -0.000003574 0.000265831 0.000058056 8 6 -0.000034678 0.000141199 0.000001237 9 1 0.000023327 0.000030055 -0.000290584 10 1 -0.000003576 -0.000266036 0.000058142 11 6 -0.000034049 -0.000083478 0.000041978 12 1 -0.000045760 0.000012699 -0.000025204 13 1 -0.000013081 0.000017147 0.000078486 14 6 -0.000033984 0.000083649 0.000042238 15 1 -0.000013105 -0.000017174 0.000078695 16 1 -0.000045910 -0.000012763 -0.000025265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290584 RMS 0.000098181 This type of calculation cannot be archived. In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 16:25:56 2013.